7-chloro-2-(2,3-dimethoxyphenyl)-5-methyl-[1,2,4]triazolo[1,5-c]pyrimidine

• ChemBase ID: 179916
• Molecular Formular: C14H13ClN4O2
• Molecular Mass: 304.73162
• Monoisotopic Mass: 304.07270336
• SMILES: Cc1nc(Cl)cc2nc(c3cccc(OC)c3OC)nn12
• Canonical SMILES: COc1c(OC)cccc1c1nn2c(n1)cc(nc2C)Cl
• InChI: InChI=1S/C14H13ClN4O2/c1-8-16-11(15)7-12-17-14(18-19(8)12)9-5-4-6-10(20-2)13(9)21-3/h4-7H,1-3H3
• InChIKey: KPMCCJRRUUFWPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164235826
• PubChem CID: 71753048

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1307073
• LogD (pH = 7.4): 3.1307282
• Log P: 3.1307285
• Molar Refractivity: 101.592 cm^3
• Polarizability: 30.56188 Å^3
• Polar Surface Area: 61.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true