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

• ChemBase ID: 179939
• Molecular Formular: C14H10Cl2N4
• Molecular Mass: 305.162
• Monoisotopic Mass: 304.0282517
• SMILES: Cc1nc(C=C)cc2nc(c3ccc(Cl)cc3Cl)nn12
• Canonical SMILES: C=Cc1cc2nc(nn2c(n1)C)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C14H10Cl2N4/c1-3-10-7-13-18-14(19-20(13)8(2)17-10)11-5-4-9(15)6-12(11)16/h3-7H,1H2,2H3
• InChIKey: ZNNROWIPBJBJJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164235849
• PubChem CID: 71753070

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.894102
• LogD (pH = 7.4): 4.8941574
• Log P: 4.894158
• Molar Refractivity: 101.6483 cm^3
• Polarizability: 30.826876 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true