dihydroxy-1,2,4-triazine-6-carboxamide

• ChemBase ID: 245188
• Molecular Formular: C4H4N4O3
• Molecular Mass: 156.09956
• Monoisotopic Mass: 156.02834001
• SMILES: n1c(c(nnc1O)C(=O)N)O
• Canonical SMILES: Oc1nnc(c(n1)O)C(=O)N
• InChI: InChI=1S/C4H4N4O3/c5-2(9)1-3(10)6-4(11)8-7-1/h(H2,5,9)(H2,6,8,10,11)
• InChIKey: CBMHAOUAWFJPHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dihydroxy-1,2,4-triazine-6-carboxamide
• IUPAC Traditional name: dihydroxy-1,2,4-triazine-6-carboxamide
• Synonyms: dihydroxy-1,2,4-triazine-6-carboxamide

Database IDs

• MDL Number: MFCD20697803
• PubChem SID: 164301098
• PubChem CID: 13266670

CALCULATED PROPERTIES

• Acid pKa: 9.126285
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.37752643
• LogD (pH = 7.4): -0.38494232
• Log P: -0.37743098
• Molar Refractivity: 35.5133 cm^3
• Polarizability: 12.071871 Å^3
• Polar Surface Area: 122.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 294 - 296°C
• Hydrophobicity(logP): 1.031

Product Information

• Purity: 95%