3-amino-2,5-dihydro-1,2,4-triazin-5-one

• ChemBase ID: 245594
• Molecular Formular: C3H4N4O
• Molecular Mass: 112.09006
• Monoisotopic Mass: 112.03851077
• SMILES: n1c([nH]ncc1=O)N
• Canonical SMILES: O=c1cn[nH]c(n1)N
• InChI: InChI=1S/C3H4N4O/c4-3-6-2(8)1-5-7-3/h1H,(H3,4,6,7,8)
• InChIKey: OWAYVVLCHUWASK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00707810
• PubChem SID: 164301504
• PubChem CID: 5324783

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.108341
• LogD (pH = 7.4): -1.6154003
• Log P: -1.0923295
• Molar Refractivity: 36.616 cm^3
• Polarizability: 9.472993 Å^3
• Polar Surface Area: 79.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 6.884743

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): -1.758

Product Information

• Purity: 95%