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

• ChemBase ID: 230083
• Molecular Formular: C14H12N4S
• Molecular Mass: 268.33688
• Monoisotopic Mass: 268.0782674
• SMILES: n1(c(nnc1S)c1cnccc1)c1c(C)cccc1
• Canonical SMILES: Sc1nnc(n1c1ccccc1C)c1cccnc1
• InChI: InChI=1S/C14H12N4S/c1-10-5-2-3-7-12(10)18-13(16-17-14(18)19)11-6-4-8-15-9-11/h2-9H,1H3,(H,17,19)
• InChIKey: ZAGJQFIRJFZVPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylphenyl)-5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(2-methylphenyl)-5-(pyridin-3-yl)-1,2,4-triazole-3-thiol
• Synonyms: 5-Pyridin-3-yl-4-o-tolyl-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD02854391
• PubChem SID: 164285993
• PubChem CID: 758290

CALCULATED PROPERTIES

• Acid pKa: 7.931003
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.275965
• LogD (pH = 7.4): 2.1795473
• Log P: 2.2882
• Molar Refractivity: 99.6916 cm^3
• Polarizability: 30.766502 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 2.829

Product Information

• Purity: 95%