4-methyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 122898
• Molecular Formular: C3H5N3S
• Molecular Mass: 115.1569
• Monoisotopic Mass: 115.02041818
• SMILES: n1(c(nnc1)S)C
• Canonical SMILES: Cn1cnnc1S
• InChI: InChI=1S/C3H5N3S/c1-6-2-4-5-3(6)7/h2H,1H3,(H,5,7)
• InChIKey: AGWWTUWTOBEQFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-methyl-1,2,4-triazole-3-thiol
• Synonyms: 3-Mercapto-4-methyl-4H-1,2,4-triazole; 4-Methyl-4H-1,2,4-triazole-3-thiol; 4-Methyl-3-mercapto-1,2,4-triazole; 4-Methyl-1,2,4-triazole-3-thiol; 3-Mercapto-4-methyl-1,2,4-triazole; 4-methyl-4H-1,2,4-triazole-3-thiol; 3-巯基-4-甲基-4H-1,2,4-三唑; 4-甲基-4H-3-巯基-1,2,4-三唑; 4-甲基-4H-3-巯基-1,2,4-三氮唑

Database IDs

• CAS Number: 24854-43-1
• EC Number: 246-496-4
• MDL Number: MFCD00010069
• Beilstein Number: 110580
• PubChem SID: 24855670; 162217251
• PubChem CID: 1256162

CALCULATED PROPERTIES

• Acid pKa: 7.4182086
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.109716184
• LogD (pH = 7.4): -0.38122576
• Log P: -0.10454262
• Molar Refractivity: 31.6088 cm^3
• Polarizability: 11.12383 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-169 °C(lit.); 166-169°C

Safety Information

• RTECS: XZ5359126
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C3H5N3S

DETAILS

Sigma Aldrich - 258938

Packaging
50 g in poly bottle