8-bromo-7-chloro-2,5-diphenyl-[1,2,4]triazolo[1,5-c]pyrimidine

• ChemBase ID: 179914
• Molecular Formular: C17H10BrClN4
• Molecular Mass: 385.6451
• Monoisotopic Mass: 383.97773602
• SMILES: Clc1c(Br)c2nc(c3ccccc3)nn2c(c2ccccc2)n1
• Canonical SMILES: Brc1c(Cl)nc(n2c1nc(n2)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C17H10BrClN4/c18-13-14(19)20-16(12-9-5-2-6-10-12)23-17(13)21-15(22-23)11-7-3-1-4-8-11/h1-10H
• InChIKey: YMGCQQHQTYTNCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-7-chloro-2,5-diphenyl-[1,2,4]triazolo[1,5-c]pyrimidine
• IUPAC Traditional name: 8-bromo-7-chloro-2,5-diphenyl-[1,2,4]triazolo[1,5-c]pyrimidine

Database IDs

• PubChem SID: 164235824
• PubChem CID: 71753046

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.137978
• LogD (pH = 7.4): 6.137982
• Log P: 6.1379824
• Molar Refractivity: 126.9493 cm^3
• Polarizability: 36.730698 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false