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

• ChemBase ID: 230233
• Molecular Formular: C17H14N4S
• Molecular Mass: 306.38486
• Monoisotopic Mass: 306.09391747
• SMILES: c1(n(c(nn1)S)c1c(C)cccc1)c1c[nH]c2c1cccc2
• Canonical SMILES: Sc1nnc(n1c1ccccc1C)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H14N4S/c1-11-6-2-5-9-15(11)21-16(19-20-17(21)22)13-10-18-14-8-4-3-7-12(13)14/h2-10,18H,1H3,(H,20,22)
• InChIKey: ZNBTVMZJTGWTPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03478335
• PubChem SID: 164286143
• PubChem CID: 5685026

CALCULATED PROPERTIES

• Acid pKa: 8.28092
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7007794
• LogD (pH = 7.4): 3.6494281
• Log P: 3.7015
• Molar Refractivity: 112.935 cm^3
• Polarizability: 36.948235 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.05

Product Information

• Purity: 95%