5-phenyl-4h-1,2,4-triazole-3-thiol

Modify Date: 2024-01-02 14:27:30

5-phenyl-4h-1,2,4-triazole-3-thiol Structure
5-phenyl-4h-1,2,4-triazole-3-thiol structure
 Common Name 5-phenyl-4h-1,2,4-triazole-3-thiol
CAS Number 3414-94-6 Molecular Weight 177.22600
Density 1.39g/cm3 Boiling Point 267.8ºC at 760mmHg
Molecular Formula C8H7N3S Melting Point 254-255°C
MSDS N/A Flash Point 115.8ºC

 Names

Name 5-phenyl-1,2-dihydro-1,2,4-triazole-3-thione
Synonym More Synonyms

 Chemical & Physical Properties

Density 1.39g/cm3
Boiling Point 267.8ºC at 760mmHg
Melting Point 254-255°C
Molecular Formula C8H7N3S
Molecular Weight 177.22600
Flash Point 115.8ºC
Exact Mass 177.03600
PSA 80.37000
LogP 1.76040
Index of Refraction 1.731

 Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
XZ5351000
CHEMICAL NAME :
1H-1,2,4-Triazole-3-thiol, 5-phenyl-
CAS REGISTRY NUMBER :
3414-94-6
LAST UPDATED :
199201
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C8-H7-N3-S
MOLECULAR WEIGHT :
177.24
WISWESSER LINE NOTATION :
T5MN DNJ CSH ER

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD05 - Lethal Dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
790 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 9,42,1966
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
320 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CPBTAL Chemical and Pharmaceutical Bulletin. (Japan Pub. Trading Co., USA, 1255 Howard St., San Francisco, CA 94103) V.6- 1958- Volume(issue)/page/year: 38,2595,1990

 Safety Information

Hazard Codes Xi: Irritant;
Risk Phrases R36/37/38
Safety Phrases S26-S36
WGK Germany 3
RTECS XZ5351000
HS Code 2933990090

 Synthetic Route

Benzoic acid,2-(aminothioxomethyl)hydrazide structure

Benzoic acid,2-...

CAS#:5351-66-6

~90%

5-phenyl-4h-1,2,4-triazole-3-thiol Structure

5-phenyl-4h-1,2...

CAS#:3414-94-6
Literature: Wang; Shi Synthetic Communications, 2001 , vol. 31, # 18 p. 2841 - 2848
2-Fenil-5-idrossi-1,3,4-triazolo [Italian] structure

2-Fenil-5-idros...

CAS#:939-07-1

~70%

5-phenyl-4h-1,2,4-triazole-3-thiol Structure

5-phenyl-4h-1,2...

CAS#:3414-94-6
Literature: Singh, Harjit; Sarin, Rakesh Tetrahedron, 1986 , vol. 42, # 5 p. 1449 - 1460
N-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzamide structure

N-(4,6,6-trimet...

CAS#:58553-12-1

~87%

5-phenyl-4h-1,2,4-triazole-3-thiol Structure

5-phenyl-4h-1,2...

CAS#:3414-94-6
Literature: Heydenhauss, Dietrich; Jaenecke, Guenter; Feuerstein, Bernd Zeitschrift fuer Chemie (Stuttgart, Germany), 1981 , vol. 21, # 1 p. 31 - 32
Benzohydrazide structure

Benzohydrazide

CAS#:613-94-5

~%

5-phenyl-4h-1,2,4-triazole-3-thiol Structure

5-phenyl-4h-1,2...

CAS#:3414-94-6
Literature: Pharmazie, , vol. 46, # 2 p. 109 - 112
1,8-diphenylbis([1,2,4]triazolo)[3,4-c:4',3'-e][1,2,4,5]dithiadiazine structure

1,8-diphenylbis...

CAS#:121410-10-4

~40%

5-phenyl-4h-1,2,4-triazole-3-thiol Structure

5-phenyl-4h-1,2...

CAS#:3414-94-6
Literature: Dash, B.; Dora, E. K.; Panda, C. S. Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1988 , vol. 27, # 1-12 p. 834 - 835
Methyl benzoate structure

Methyl benzoate

CAS#:93-58-3

~%

5-phenyl-4h-1,2,4-triazole-3-thiol Structure

5-phenyl-4h-1,2...

CAS#:3414-94-6
Literature: Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, , vol. 19, # 4 p. 260 - 262
4-amino-5-phenyl-4h-1,2,4-triazole-3-thiol structure

4-amino-5-pheny...

CAS#:22706-11-2

~%

5-phenyl-4h-1,2,4-triazole-3-thiol Structure

5-phenyl-4h-1,2...

CAS#:3414-94-6
Literature: Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, , vol. 27, # 1-12 p. 834 - 835
Benzoyl chloride structure

Benzoyl chloride

CAS#:98-88-4

~%

5-phenyl-4h-1,2,4-triazole-3-thiol Structure

5-phenyl-4h-1,2...

CAS#:3414-94-6
Literature: Bioorganic and Medicinal Chemistry Letters, , vol. 22, # 1 p. 380 - 386
ammonium;thiocyanate structure

ammonium;thiocyanate

CAS#:1147550-11-5
Benzohydrazide structure

Benzohydrazide

CAS#:613-94-5

~%

5-phenyl-4h-1,2,4-triazole-3-thiol Structure

5-phenyl-4h-1,2...

CAS#:3414-94-6
Literature: Australian Journal of Chemistry, , vol. 61, # 5 p. 332 - 341

 Customs

HS Code 2933990090
Summary 2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

 Synonyms

3-phenyl-1H-1,2,4-triazole-5-thiol
3-Phenyl-1,2,4-triazole-5-thiol hydrate
3-phenyl-5-mercapto-4H-1,2,4-triazole
MFCD00051814
3-phenyl-5-mercapto-1,2,4-triazole
3-mercapto-5-phenyl-1,2,4-triazole
5-phenyl-4h-[1,2,4]triazole-3-thiol
5-phenyl-4H-1,2,4-triazol-3-yl hydrosulfide
5-phenyl-4H-1,2,4-triazol-3-thiol
5-Phenyl-1H-1,2,4-triazole-3-thiol
3-Phenyl-1,2,4-triazole-5-thiol
3-Mercapto-5-phenyl-s-triazole
5-Phenyl-s-triazole-3-thiol
5-PHENYL-4H-1,2,4-TRIAZOLE-3-THIOL
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