5-amino-2,3-dihydro-1H-1,2,4-triazol-3-one

• ChemBase ID: 288128
• Molecular Formular: C2H4N4O
• Molecular Mass: 100.07936
• Monoisotopic Mass: 100.03851077
• SMILES: Nc1nc(=O)[nH][nH]1
• Canonical SMILES: Nc1[nH][nH]c(=O)n1
• InChI: InChI=1S/C2H4N4O/c3-1-4-2(7)6-5-1/h(H4,3,4,5,6,7)
• InChIKey: XOHBRLLZSIGHDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1003-35-6
• MDL Number: MFCD00970120
• PubChem SID: 180673659
• PubChem CID: 283569

CALCULATED PROPERTIES

• Acid pKa: 7.045579
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5390427
• LogD (pH = 7.4): -1.941993
• Log P: -1.5282073
• Molar Refractivity: 32.3793 cm^3
• Polarizability: 8.081731 Å^3
• Polar Surface Area: 79.51 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%