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

• ChemBase ID: 179931
• Molecular Formular: C13H9ClN4
• Molecular Mass: 256.69036
• Monoisotopic Mass: 256.05157399
• SMILES: C=Cc1cc2nc(c3c(Cl)cccc3)nn2cn1
• Canonical SMILES: C=Cc1ncn2c(c1)nc(n2)c1ccccc1Cl
• InChI: InChI=1S/C13H9ClN4/c1-2-9-7-12-16-13(17-18(12)8-15-9)10-5-3-4-6-11(10)14/h2-8H,1H2
• InChIKey: LHHMYXKHEHGPAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164235841
• PubChem CID: 71753062

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.092071
• LogD (pH = 7.4): 4.0921035
• Log P: 4.0921035
• Molar Refractivity: 92.4028 cm^3
• Polarizability: 27.174969 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true