4-hydroxy-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

• ChemBase ID: 267625
• Molecular Formular: C6H5N3O2
• Molecular Mass: 151.1228
• Monoisotopic Mass: 151.03817642
• SMILES: n12c(c(=O)[nH]nc1O)ccc2
• Canonical SMILES: O=c1[nH]nc(n2c1ccc2)O
• InChI: InChI=1S/C6H5N3O2/c10-5-4-2-1-3-9(4)6(11)8-7-5/h1-3H,(H,7,10)(H,8,11)
• InChIKey: VWKCMLFUVPXMBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
• IUPAC Traditional name: 4-hydroxy-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
• Synonyms: 4-hydroxy-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

Database IDs

• MDL Number: MFCD16547600
• PubChem SID: 164323535
• PubChem CID: 12737208

CALCULATED PROPERTIES

• Acid pKa: 8.262124
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2272569
• LogD (pH = 7.4): 0.1721326
• Log P: 0.22801134
• Molar Refractivity: 36.937 cm^3
• Polarizability: 13.276514 Å^3
• Polar Surface Area: 66.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.94

Product Information

• Purity: 95%