6-(1H-1,2,4-triazol-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 259120
• Molecular Formular: C6H5N5O
• Molecular Mass: 163.1368
• Monoisotopic Mass: 163.04940981
• SMILES: c1(n2ncnc2)n[nH]c(=O)cc1
• Canonical SMILES: O=c1ccc(n[nH]1)n1cncn1
• InChI: InChI=1S/C6H5N5O/c12-6-2-1-5(9-10-6)11-4-7-3-8-11/h1-4H,(H,10,12)
• InChIKey: BTKZKKIWOKIADT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1H-1,2,4-triazol-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-(1,2,4-triazol-1-yl)-2H-pyridazin-3-one
• Synonyms: 6-(1H-1,2,4-triazol-1-yl)-2,3-dihydropyridazin-3-one

Database IDs

• MDL Number: MFCD11857950
• PubChem SID: 164315030
• PubChem CID: 39870975

CALCULATED PROPERTIES

• Acid pKa: 10.089949
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2027687
• LogD (pH = 7.4): -1.203543
• Log P: -1.2027582
• Molar Refractivity: 53.0473 cm^3
• Polarizability: 14.691643 Å^3
• Polar Surface Area: 72.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 - 242°C
• Hydrophobicity(logP): -1.059

Product Information

• Purity: 95%