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

• ChemBase ID: 179917
• Molecular Formular: C12H7Cl3N4
• Molecular Mass: 313.56978
• Monoisotopic Mass: 311.97362928
• SMILES: Clc1cc(Cl)ccc1c1nn2c(cc(Cl)nc2C)n1
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1nc2n(n1)c(C)nc(c2)Cl
• InChI: InChI=1S/C12H7Cl3N4/c1-6-16-10(15)5-11-17-12(18-19(6)11)8-3-2-7(13)4-9(8)14/h2-5H,1H3
• InChIKey: KUMJOEGFIBTMHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164235827
• PubChem CID: 71753049

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.65125
• LogD (pH = 7.4): 4.651273
• Log P: 4.6512733
• Molar Refractivity: 98.2752 cm^3
• Polarizability: 29.327423 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true