3-chloro-5-(4-chlorophenyl)-1H-1,2,4-triazole

• ChemBase ID: 120717
• Molecular Formular: C8H5Cl2N3
• Molecular Mass: 214.0514
• Monoisotopic Mass: 212.98605254
• SMILES: n1c([nH]nc1Cl)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1[nH]nc(n1)Cl
• InChI: InChI=1S/C8H5Cl2N3/c9-6-3-1-5(2-4-6)7-11-8(10)13-12-7/h1-4H,(H,11,12,13)
• InChIKey: OUCNRPSECDTEMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215070
• PubChem CID: 54772914

CALCULATED PROPERTIES

• Acid pKa: 8.076144
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1271522
• LogD (pH = 7.4): 3.0474381
• Log P: 3.1282754
• Molar Refractivity: 64.3245 cm^3
• Polarizability: 20.433306 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true