3-chloro-5-phenyl-1H-1,2,4-triazole

• ChemBase ID: 123181
• Molecular Formular: C8H6ClN3
• Molecular Mass: 179.60634
• Monoisotopic Mass: 179.02502489
• SMILES: n1c([nH]nc1Cl)c1ccccc1
• Canonical SMILES: Clc1n[nH]c(n1)c1ccccc1
• InChI: InChI=1S/C8H6ClN3/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H,(H,10,11,12)
• InChIKey: WUGMRLNXPOGSCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-phenyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-chloro-5-phenyl-1H-1,2,4-triazole
• Synonyms: 3-chloro-5-phenyl-1H-1,2,4-triazole

Database IDs

• PubChem SID: 162217534
• PubChem CID: 11229128

CALCULATED PROPERTIES

• Acid pKa: 8.0772505
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5231104
• LogD (pH = 7.4): 2.44358
• Log P: 2.5242307
• Molar Refractivity: 59.5197 cm^3
• Polarizability: 18.529902 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true