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

• ChemBase ID: 231803
• Molecular Formular: C14H12N4S
• Molecular Mass: 268.33688
• Monoisotopic Mass: 268.0782674
• SMILES: n1(c(nnc1S)c1cnccc1)Cc1ccccc1
• Canonical SMILES: Sc1nnc(n1Cc1ccccc1)c1cccnc1
• InChI: InChI=1S/C14H12N4S/c19-14-17-16-13(12-7-4-8-15-9-12)18(14)10-11-5-2-1-3-6-11/h1-9H,10H2,(H,17,19)
• InChIKey: PXHPPVLWNLIWNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-benzyl-5-(pyridin-3-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Benzyl-5-pyridin-3-yl-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD00891735
• PubChem SID: 164287713
• PubChem CID: 667615

CALCULATED PROPERTIES

• Acid pKa: 7.8598995
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.414136
• LogD (pH = 7.4): 2.3031733
• Log P: 2.4270284
• Molar Refractivity: 89.1661 cm^3
• Polarizability: 30.069712 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.217

Product Information

• Purity: 95%