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

• ChemBase ID: 230232
• Molecular Formular: C17H14N4S
• Molecular Mass: 306.38486
• Monoisotopic Mass: 306.09391747
• SMILES: c1(n(c(nn1)S)c1cc(ccc1)C)c1c[nH]c2c1cccc2
• Canonical SMILES: Cc1cccc(c1)n1c(S)nnc1c1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H14N4S/c1-11-5-4-6-12(9-11)21-16(19-20-17(21)22)14-10-18-15-8-3-2-7-13(14)15/h2-10,18H,1H3,(H,20,22)
• InChIKey: RTHYPKREPKNNCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03478336
• PubChem SID: 164286142
• PubChem CID: 5941604

CALCULATED PROPERTIES

• Acid pKa: 8.28282
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7007823
• LogD (pH = 7.4): 3.6496415
• Log P: 3.7015
• Molar Refractivity: 112.935 cm^3
• Polarizability: 36.948517 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 288 - 290°C
• Hydrophobicity(logP): 4.433

Product Information

• Purity: 95%