2-amino-5-(chloromethyl)-3H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 263619
• Molecular Formular: C6H6ClN5O
• Molecular Mass: 199.59774
• Monoisotopic Mass: 199.02608752
• SMILES: n12c([nH]c(n1)N)nc(cc2=O)CCl
• Canonical SMILES: ClCc1cc(=O)n2c(n1)[nH]c(n2)N
• InChI: InChI=1S/C6H6ClN5O/c7-2-3-1-4(13)12-6(9-3)10-5(8)11-12/h1H,2H2,(H3,8,9,10,11)
• InChIKey: JYCINVQOGMZLJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-(chloromethyl)-3H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 2-amino-5-(chloromethyl)-3H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• Synonyms: 2-amino-5-(chloromethyl)-3H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

Database IDs

• MDL Number: MFCD07568104
• PubChem SID: 164319529
• PubChem CID: 8027238

CALCULATED PROPERTIES

• Acid pKa: 9.8986435
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.05612346
• LogD (pH = 7.4): -0.057299655
• Log P: -0.056044977
• Molar Refractivity: 47.262 cm^3
• Polarizability: 17.04738 Å^3
• Polar Surface Area: 83.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.976

Product Information

• Purity: 95%