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

• ChemBase ID: 233652
• Molecular Formular: C16H15N3S
• Molecular Mass: 281.3754
• Monoisotopic Mass: 281.0986685
• SMILES: n1(c(nnc1S)c1cc(ccc1)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1c(S)nnc1c1cccc(c1)C
• InChI: InChI=1S/C16H15N3S/c1-11-6-8-14(9-7-11)19-15(17-18-16(19)20)13-5-3-4-12(2)10-13/h3-10H,1-2H3,(H,18,20)
• InChIKey: SXHDEAZKUNROPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methylphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazole-3-thiol
• Synonyms: 5-(3-methylphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD01407788
• PubChem SID: 164289562
• PubChem CID: 781721

CALCULATED PROPERTIES

• Acid pKa: 8.231183
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.06648
• LogD (pH = 7.4): 4.0093384
• Log P: 4.0673
• Molar Refractivity: 106.8897 cm^3
• Polarizability: 33.45835 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.726

Product Information

• Purity: 95%