5-(chloromethyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 123595
• Molecular Formular: C6H5ClN4O
• Molecular Mass: 184.5831
• Monoisotopic Mass: 184.01518848
• SMILES: n12c(ncn2)[nH]c(cc1=O)CCl
• Canonical SMILES: ClCc1cc(=O)n2c([nH]1)ncn2
• InChI: InChI=1S/C6H5ClN4O/c7-2-4-1-5(12)11-6(10-4)8-3-9-11/h1,3H,2H2,(H,8,9,10)
• InChIKey: REKKULOPBIULTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 5-(chloromethyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• Synonyms: 5-(chloromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one; 5-(chloromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

Database IDs

• CAS Number: 56433-33-1
• MDL Number: MFCD01873232
• PubChem SID: 162217948
• PubChem CID: 866881

CALCULATED PROPERTIES

• Acid pKa: 10.415565
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5237555
• LogD (pH = 7.4): 0.5233626
• Log P: 0.5237605
• Molar Refractivity: 46.6348 cm^3
• Polarizability: 15.8385725 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.528

Product Information

• Purity: 95%