5-(chloromethyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

• ChemBase ID: 308918
• Molecular Formular: C7H7ClN4O
• Molecular Mass: 198.60968
• Monoisotopic Mass: 198.03083854
• SMILES: n12c(nc(n2)C)nc(cc1O)CCl
• Canonical SMILES: Cc1nc2n(n1)c(O)cc(n2)CCl
• InChI: InChI=1S/C7H7ClN4O/c1-4-9-7-10-5(3-8)2-6(13)12(7)11-4/h2,13H,3H2,1H3
• InChIKey: HQADKLNKMBIFPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1211499-84-1
• MDL Number: MFCD15204311

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3721081
• LogD (pH = 7.4): 1.1698847
• Log P: 1.3754679
• Molar Refractivity: 58.8082 cm^3
• Polarizability: 17.687708 Å^3
• Polar Surface Area: 63.31 Å^2