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

• ChemBase ID: 179925
• Molecular Formular: C9H11ClN4
• Molecular Mass: 210.66344
• Monoisotopic Mass: 210.06722405
• SMILES: CC(C)c1nn2c(cc(Cl)nc2C)n1
• Canonical SMILES: Clc1cc2nc(nn2c(n1)C)C(C)C
• InChI: InChI=1S/C9H11ClN4/c1-5(2)9-12-8-4-7(10)11-6(3)14(8)13-9/h4-5H,1-3H3
• InChIKey: CQIQNTHHMAZXDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164235835
• PubChem CID: 71753056

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8650606
• LogD (pH = 7.4): 2.8651872
• Log P: 2.8651886
• Molar Refractivity: 67.0803 cm^3
• Polarizability: 20.702087 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true