3-(3-chloro-1H-1,2,4-triazol-5-yl)pyridine

• ChemBase ID: 124212
• Molecular Formular: C7H5ClN4
• Molecular Mass: 180.5944
• Monoisotopic Mass: 180.02027386
• SMILES: n1c([nH]nc1Cl)c1cnccc1
• Canonical SMILES: Clc1n[nH]c(n1)c1cccnc1
• InChI: InChI=1S/C7H5ClN4/c8-7-10-6(11-12-7)5-2-1-3-9-4-5/h1-4H,(H,10,11,12)
• InChIKey: DWOKDZBWMQJAGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-1H-1,2,4-triazol-5-yl)pyridine
• IUPAC Traditional name: 3-(5-chloro-2H-1,2,4-triazol-3-yl)pyridine
• Synonyms: 3-(3-chloro-1H-1,2,4-triazol-5-yl)pyridine

Database IDs

• CAS Number: 1215295-94-5
• MDL Number: MFCD14702918
• PubChem SID: 162218565
• PubChem CID: 49651995

CALCULATED PROPERTIES

• Acid pKa: 7.9169607
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2933323
• LogD (pH = 7.4): 1.1942993
• Log P: 1.3065584
• Molar Refractivity: 57.3628 cm^3
• Polarizability: 17.659325 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true