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

• ChemBase ID: 230262
• Molecular Formular: C18H19N3S
• Molecular Mass: 309.42856
• Monoisotopic Mass: 309.12996862
• SMILES: n1(c(nnc1S)c1ccc(cc1)C)c1c(C(C)C)cccc1
• Canonical SMILES: Cc1ccc(cc1)c1nnc(n1c1ccccc1C(C)C)S
• InChI: InChI=1S/C18H19N3S/c1-12(2)15-6-4-5-7-16(15)21-17(19-20-18(21)22)14-10-8-13(3)9-11-14/h4-12H,1-3H3,(H,20,22)
• InChIKey: PXCCOKGGYVRATO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylphenyl)-4-[2-(propan-2-yl)phenyl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(2-isopropylphenyl)-5-(4-methylphenyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(2-Isopropyl-phenyl)-5-p-tolyl-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03476824
• PubChem SID: 164286172
• PubChem CID: 2346922

CALCULATED PROPERTIES

• Acid pKa: 8.282894
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7933655
• LogD (pH = 7.4): 4.74225
• Log P: 4.7941
• Molar Refractivity: 116.0393 cm^3
• Polarizability: 37.151104 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.654

Product Information

• Purity: 95%