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| CAS No.: | 24854-43-1 |
|---|---|
| Name: | 4-Methyl-1,2,4-triazole-3-thiol |
| Article Data: | 15 |
| Molecular Structure: | |
|
|
|
| Formula: | C3H5N3S |
| Molecular Weight: | 115.159 |
| Synonyms: | 4H-1,2,4-Triazole-3-thiol,4-methyl- (7CI);D2-1,2,4-Triazoline-5-thione,4-methyl- (8CI);1-Methyl-2-mercapto-1H-1,3,4-triazole;2,4-Dihydro-4-methyl-3H-1,2,4-triazole-3-thione;2-Mercapto-1-methyl-1,3,4-triazole;2-Mercapto-1-methyl-1H-[1,3,4]triazole;3-Mercapto-4-methyl-1,2,4-triazole;3-Mercapto-4-methyl-4H-1,2,4-triazole;4-Methyl-1,2,4-triazole-3-thiol;4-Methyl-3-mercapto-1,2,4-triazole;4-Methyl-3-mercapto-4H-1,2,4-triazole;4-Methyl-4H-1,2,4-triazole-3-thiol; |
| EINECS: | 246-496-4 |
| Density: | 1.442 g/cm3 |
| Melting Point: | 165-169°C |
| Boiling Point: | 135.296 °C at 760 mmHg |
| Flash Point: | 35.626 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 69.51000 |
| LogP: | 0.10380 |
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Chemistry
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IUPAC Name: 4-methyl-1H-1,2,4-triazole-5-thione
Molecular Formula: C3H5N3S
Molecular Weight: 115.156900 g/mol
Canonical SMILES: n1(c([nH]nc1)=S)C
InChI: InChI=1/C3H5N3S/c1-6-2-4-5-3(6)7/h2H,1H3,(H,5,7)
Mol File: 24854-43-1.mol
EINECS: 246-496-4
Classification Code: Drug / Therapeutic Agent, TSCA Flag P [A commenced PMN (Premanufacture Notice) substance]
XLogP3-AA: 0
H-Bond Donor: 1
H-Bond Acceptor: 1
Rotatable Bond Count: 0
Tautomer Count: 2
Exact Mass: 115.020418
MonoIsotopic Mass: 115.020418
Topological Polar Surface Area: 27.6
Heavy Atom Count: 7
Complexity: 119
Index of Refraction: 1.704
Molar Refractivity: 31.02 cm3
Molar Volume: 79.8 cm3
Polarizability: 12.29×10-24cm3
Surface Tension: 48 dyne/cm
Density: 1.44 g/cm3
Flash Point: 35.6 °C
Enthalpy of Vaporization: 37.27 kJ/mol
Boiling Point: 135.3 °C at 760 mmHg
Melting Point: 165-169 °C
Vapour Pressure of 4-Methyl-1,2,4-triazole-3-thiol (CAS NO.24854-43-1): 7.78 mmHg at 25 °C
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 1500mg/kg (1500mg/kg) | Chemical and Pharmaceutical Bulletin. Vol. 38, Pg. 2595, 1990. |
Safety Profile
Hazard Codes: 
Xi
Risk Statements: 36/37/38
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements of 4-Methyl-1,2,4-triazole-3-thiol (CAS NO.24854-43-1): 26-36/37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.
Specification
4-Methyl-1,2,4-triazole-3-thiol (CAS NO.24854-43-1), its Synonyms are 2,4-Dimethyl-4-methyl-3H-1,2,4-triazole-3-thione ; 3H-1,2,4-Triazole-3-thione, 1,4-dihydro-4-methyl- ; 3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-methyl- ; 1,4-Dihydro-4-methyl-3H-1,2,4-triazole-3-thione .