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

• ChemBase ID: 239639
• Molecular Formular: C15H12ClN3S
• Molecular Mass: 301.79388
• Monoisotopic Mass: 301.04404608
• SMILES: c1(n(c(nn1)S)c1ccc(cc1)Cl)c1c(C)cccc1
• Canonical SMILES: Clc1ccc(cc1)n1c(S)nnc1c1ccccc1C
• InChI: InChI=1S/C15H12ClN3S/c1-10-4-2-3-5-13(10)14-17-18-15(20)19(14)12-8-6-11(16)7-9-12/h2-9H,1H3,(H,18,20)
• InChIKey: PBWLMNRGDQESLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364184
• PubChem SID: 164295549
• PubChem CID: 6502092

CALCULATED PROPERTIES

• Acid pKa: 7.7299194
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1155844
• LogD (pH = 7.4): 3.957093
• Log P: 4.1181
• Molar Refractivity: 106.6533 cm^3
• Polarizability: 33.49557 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.993

Product Information

• Purity: 95%