7-chloro-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine

• ChemBase ID: 251473
• Molecular Formular: C11H7ClN4
• Molecular Mass: 230.65308
• Monoisotopic Mass: 230.03592392
• SMILES: n12c(nc(cc1Cl)c1ccccc1)ncn2
• Canonical SMILES: Clc1cc(nc2n1ncn2)c1ccccc1
• InChI: InChI=1S/C11H7ClN4/c12-10-6-9(8-4-2-1-3-5-8)15-11-13-7-14-16(10)11/h1-7H
• InChIKey: PHVJNOYGIOXBRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 7-chloro-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
• Synonyms: 7-chloro-5-phenyl[1,2,4]triazolo[1,5-a]pyrimidine

Database IDs

• CAS Number: 28565-43-7
• MDL Number: MFCD07440084
• PubChem SID: 164307383
• PubChem CID: 7140223

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.564683
• LogD (pH = 7.4): 2.5646837
• Log P: 2.5646837
• Molar Refractivity: 73.175 cm^3
• Polarizability: 24.382742 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.712

Product Information

• Purity: 95%