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

• ChemBase ID: 28087
• Molecular Formular: C9H9N3S
• Molecular Mass: 191.25286
• Monoisotopic Mass: 191.0517183
• SMILES: n1(c(nnc1C)S)c1ccccc1
• Canonical SMILES: Cc1nnc(n1c1ccccc1)S
• InChI: InChI=1S/C9H9N3S/c1-7-10-11-9(13)12(7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,13)
• InChIKey: VITIJXJNRKRDKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6232-82-2
• MDL Number: MFCD00186170
• PubChem SID: 160991394
• PubChem CID: 785151

CALCULATED PROPERTIES

• Acid pKa: 7.9615583
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2182559
• LogD (pH = 7.4): 1.1180128
• Log P: 1.22
• Molar Refractivity: 66.1464 cm^3
• Polarizability: 21.367428 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 1.899

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%