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

• ChemBase ID: 230282
• Molecular Formular: C16H12N4S
• Molecular Mass: 292.35828
• Monoisotopic Mass: 292.0782674
• SMILES: c1(n(c(nn1)S)c1ccccc1)c1c[nH]c2c1cccc2
• Canonical SMILES: Sc1nnc(n1c1ccccc1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H12N4S/c21-16-19-18-15(20(16)11-6-2-1-3-7-11)13-10-17-14-9-5-4-8-12(13)14/h1-10,17H,(H,19,21)
• InChIKey: FIDZHWGHYSFPCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-indol-3-yl)-4-phenyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazole-3-thiol
• Synonyms: 5-(1H-Indol-3-yl)-4-phenyl-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD02725460
• PubChem SID: 164286192
• PubChem CID: 5627709

CALCULATED PROPERTIES

• Acid pKa: 8.240455
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2335112
• LogD (pH = 7.4): 3.1774817
• Log P: 3.2343
• Molar Refractivity: 107.8938 cm^3
• Polarizability: 35.183533 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.934

Product Information

• Purity: 95%