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

• ChemBase ID: 307202
• Molecular Formular: C11H13N3S
• Molecular Mass: 219.30602
• Monoisotopic Mass: 219.08301843
• SMILES: n1(c(nnc1S)c1ccccc1)C(C)C
• Canonical SMILES: CC(n1c(S)nnc1c1ccccc1)C
• InChI: InChI=1S/C11H13N3S/c1-8(2)14-10(12-13-11(14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,13,15)
• InChIKey: GYEMVRVUKFGVOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-4-(propan-2-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-isopropyl-5-phenyl-1,2,4-triazole-3-thiol
• Synonyms: 4-isopropyl-5-phenyl-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 26029-09-4
• MDL Number: MFCD08691553

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6926172
• LogD (pH = 7.4): 2.625767
• Log P: 2.6936107
• Molar Refractivity: 75.8778 cm^3
• Polarizability: 25.051886 Å^3
• Polar Surface Area: 30.71 Å^2