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

• ChemBase ID: 230045
• Molecular Formular: C14H11ClN4S
• Molecular Mass: 302.78194
• Monoisotopic Mass: 302.03929505
• SMILES: n1(c(nnc1S)c1ccncc1)c1c(c(Cl)ccc1)C
• Canonical SMILES: Sc1nnc(n1c1cccc(c1C)Cl)c1ccncc1
• InChI: InChI=1S/C14H11ClN4S/c1-9-11(15)3-2-4-12(9)19-13(17-18-14(19)20)10-5-7-16-8-6-10/h2-8H,1H3,(H,18,20)
• InChIKey: DIAKJXDXERLWGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chloro-2-methylphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(3-chloro-2-methylphenyl)-5-(pyridin-4-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(3-Chloro-2-methyl-phenyl)-5-pyridin-4-yl-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD02724835
• PubChem SID: 164285955
• PubChem CID: 748077

CALCULATED PROPERTIES

• Acid pKa: 7.508203
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7946565
• LogD (pH = 7.4): 2.5651839
• Log P: 2.8062
• Molar Refractivity: 104.4964 cm^3
• Polarizability: 32.600132 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 322 - 324°C
• Hydrophobicity(logP): 3.545

Product Information

• Purity: 95%