4-(2-methylpropyl)-5-phenyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 44252
• Molecular Formular: C12H15N3S
• Molecular Mass: 233.3326
• Monoisotopic Mass: 233.0986685
• SMILES: n1(c(nnc1S)c1ccccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(S)nnc1c1ccccc1)C
• InChI: InChI=1S/C12H15N3S/c1-9(2)8-15-11(13-14-12(15)16)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,14,16)
• InChIKey: FPKHPCNVTZTQPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylpropyl)-5-phenyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(2-methylpropyl)-5-phenyl-1,2,4-triazole-3-thiol
• Synonyms: 4-Isobutyl-5-phenyl-4H-1,2,4-triazol-3-ylhydrosulfide; 4-Isobutyl-5-phenyl-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 26029-10-7
• MDL Number: MFCD05134110
• PubChem SID: 162049015
• PubChem CID: 951874

CALCULATED PROPERTIES

• Acid pKa: 8.200624
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1636324
• LogD (pH = 7.4): 3.1032917
• Log P: 3.1645308
• Molar Refractivity: 80.4546 cm^3
• Polarizability: 26.89711 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189 °C; 187-189°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%