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

• ChemBase ID: 236984
• Molecular Formular: C16H15N3S
• Molecular Mass: 281.3754
• Monoisotopic Mass: 281.0986685
• SMILES: n1(c(nnc1S)c1ccc(cc1)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1c(S)nnc1c1ccc(cc1)C
• InChI: InChI=1S/C16H15N3S/c1-11-3-7-13(8-4-11)15-17-18-16(20)19(15)14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H,18,20)
• InChIKey: AVVMJXGNNPVVDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655055
• PubChem SID: 164292894
• PubChem CID: 3726938

CALCULATED PROPERTIES

• LogD (pH = 5.5): 4.066468
• LogD (pH = 7.4): 4.00868
• Log P: 4.0673
• Molar Refractivity: 106.8897 cm^3
• Polarizability: 33.45726 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.225918
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.726

Product Information

• Purity: 95%