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

• ChemBase ID: 24965
• Molecular Formular: C6H7N5O
• Molecular Mass: 165.15268
• Monoisotopic Mass: 165.06505987
• SMILES: n12c(ncn2)[nH]c(cc1=O)CN
• Canonical SMILES: NCc1cc(=O)n2c([nH]1)ncn2
• InChI: InChI=1S/C6H7N5O/c7-2-4-1-5(12)11-6(10-4)8-3-9-11/h1,3H,2,7H2,(H,8,9,10)
• InChIKey: FFBVJDHZCGBZGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971836
• PubChem SID: 160988272
• PubChem CID: 28307319

CALCULATED PROPERTIES

• Acid pKa: 10.455892
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.8332877
• LogD (pH = 7.4): -2.4971921
• Log P: -1.1172227
• Molar Refractivity: 45.2413 cm^3
• Polarizability: 15.447327 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false