4-methyl-5-phenyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27805
• Molecular Formular: C9H9N3S
• Molecular Mass: 191.25286
• Monoisotopic Mass: 191.0517183
• SMILES: n1(c(nnc1S)c1ccccc1)C
• Canonical SMILES: Cn1c(S)nnc1c1ccccc1
• InChI: InChI=1S/C9H9N3S/c1-12-8(10-11-9(12)13)7-5-3-2-4-6-7/h2-6H,1H3,(H,11,13)
• InChIKey: XGLHJEZLNGXEAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-phenyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-methyl-5-phenyl-1,2,4-triazole-3-thiol
• Synonyms: 4-Methyl-5-phenyl-4H-1,2,4-triazole-3-thiol; 4-Methyl-5-phenyl-4H-[1,2,4]triazole-3-thiol

Database IDs

• CAS Number: 38942-51-7
• MDL Number: MFCD00662793; MFCD00099442
• PubChem SID: 160991112
• PubChem CID: 719799

CALCULATED PROPERTIES

• Acid pKa: 8.045451
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9189689
• LogD (pH = 7.4): 1.8353218
• Log P: 1.9202276
• Molar Refractivity: 66.7104 cm^3
• Polarizability: 21.362534 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 1.842

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%