7-chloro-2-(2-chlorophenyl)-5-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine

• ChemBase ID: 179921
• Molecular Formular: C17H10Cl2N4
• Molecular Mass: 341.1941
• Monoisotopic Mass: 340.0282517
• SMILES: Clc1ccccc1c1nn2c(cc(Cl)nc2c2ccccc2)n1
• Canonical SMILES: Clc1cc2nc(nn2c(n1)c1ccccc1)c1ccccc1Cl
• InChI: InChI=1S/C17H10Cl2N4/c18-13-9-5-4-8-12(13)16-21-15-10-14(19)20-17(23(15)22-16)11-6-2-1-3-7-11/h1-10H
• InChIKey: NLAZIAJFEDDFTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2-(2-chlorophenyl)-5-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine
• IUPAC Traditional name: 7-chloro-2-(2-chlorophenyl)-5-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine

Database IDs

• PubChem SID: 164235831
• PubChem CID: 71753053

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.9304047
• LogD (pH = 7.4): 5.930424
• Log P: 5.9304247
• Molar Refractivity: 124.1313 cm^3
• Polarizability: 35.87333 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false