7-chloro-5-methyl-3-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine

• ChemBase ID: 179912
• Molecular Formular: C12H9ClN4
• Molecular Mass: 244.67966
• Monoisotopic Mass: 244.05157399
• SMILES: Cc1nc(Cl)cc2nnc(c3ccccc3)n12
• Canonical SMILES: Clc1cc2nnc(n2c(n1)C)c1ccccc1
• InChI: InChI=1S/C12H9ClN4/c1-8-14-10(13)7-11-15-16-12(17(8)11)9-5-3-2-4-6-9/h2-7H,1H3
• InChIKey: KWDKZQRBMPUFCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-5-methyl-3-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine
• IUPAC Traditional name: 7-chloro-5-methyl-3-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine

Database IDs

• PubChem SID: 164235822
• PubChem CID: 65427228

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5725397
• LogD (pH = 7.4): 1.5727972
• Log P: 1.5728005
• Molar Refractivity: 79.757 cm^3
• Polarizability: 25.492308 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true