4-amino-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 246165
• Molecular Formular: C2H4N4O
• Molecular Mass: 100.07936
• Monoisotopic Mass: 100.03851077
• SMILES: n1(c(=O)[nH]nc1)N
• Canonical SMILES: Nn1cn[nH]c1=O
• InChI: InChI=1S/C2H4N4O/c3-6-1-4-5-2(6)7/h1H,3H2,(H,5,7)
• InChIKey: CPCBLTSIDBUNNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-amino-2H-1,2,4-triazol-3-one
• Synonyms: 4-amino-4,5-dihydro-1H-1,2,4-triazol-5-one

Database IDs

• MDL Number: MFCD00233927
• PubChem SID: 164302075
• PubChem CID: 567624

CALCULATED PROPERTIES

• Acid pKa: 9.735987
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9055036
• LogD (pH = 7.4): -0.9068868
• Log P: -0.9050328
• Molar Refractivity: 23.1592 cm^3
• Polarizability: 8.336008 Å^3
• Polar Surface Area: 70.72 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): -0.79

Product Information

• Purity: 95%