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

• ChemBase ID: 179924
• Molecular Formular: C13H11ClN4
• Molecular Mass: 258.70624
• Monoisotopic Mass: 258.06722405
• SMILES: CC(c1ccccc1)c1nn2c(cc(Cl)nc2)n1
• Canonical SMILES: Clc1ncn2c(c1)nc(n2)C(c1ccccc1)C
• InChI: InChI=1S/C13H11ClN4/c1-9(10-5-3-2-4-6-10)13-16-12-7-11(14)15-8-18(12)17-13/h2-9H,1H3
• InChIKey: BJJFRGYSAPHQKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164235834
• PubChem CID: 71753055

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.784391
• LogD (pH = 7.4): 3.784469
• Log P: 3.7844698
• Molar Refractivity: 82.7346 cm^3
• Polarizability: 26.650183 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true