2-chloro-6-[(5-hydroxy-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carbonitrile

• ChemBase ID: 86676
• Molecular Formular: C14H8ClN5OS
• Molecular Mass: 329.76422
• Monoisotopic Mass: 329.01380858
• SMILES: n1(c2ccccc2)c(nnc1O)Sc1cc(cc(n1)Cl)C#N
• Canonical SMILES: N#Cc1cc(nc(c1)Cl)Sc1nnc(n1c1ccccc1)O
• InChI: InChI=1S/C14H8ClN5OS/c15-11-6-9(8-16)7-12(17-11)22-14-19-18-13(21)20(14)10-4-2-1-3-5-10/h1-7H,(H,18,21)
• InChIKey: YNCVITOOWLOZPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-[(5-hydroxy-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carbonitrile
• IUPAC Traditional name: 2-chloro-6-[(5-hydroxy-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carbonitrile
• Synonyms: 2-chloro-6-[(5-hydroxy-4-phenyl-4H-1,2,4-triazol-3-yl)thio]isonicotinonitrile

Database IDs

• MDL Number: MFCD02180821
• PubChem SID: 162073792
• PubChem CID: 2799852

CALCULATED PROPERTIES

• Acid pKa: 7.4439993
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.0695157
• LogD (pH = 7.4): 3.8124678
• Log P: 4.0742
• Molar Refractivity: 97.5785 cm^3
• Polarizability: 32.699436 Å^3
• Polar Surface Area: 87.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true