3-amino-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide

• ChemBase ID: 309382
• Molecular Formular: C5H9N5O
• Molecular Mass: 155.15786
• Monoisotopic Mass: 155.08070993
• SMILES: c1(nc(n[nH]1)N)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(n1)N)C
• InChI: InChI=1S/C5H9N5O/c1-10(2)4(11)3-7-5(6)9-8-3/h1-2H3,(H3,6,7,8,9)
• InChIKey: LHFFZPOUFUWQOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide
• IUPAC Traditional name: 5-amino-N,N-dimethyl-2H-1,2,4-triazole-3-carboxamide
• Synonyms: 3-amino-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide

Database IDs

• CAS Number: 1228552-93-9
• MDL Number: MFCD20502849

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.885437
• LogD (pH = 7.4): -1.0031159
• Log P: -0.88369244
• Molar Refractivity: 41.9149 cm^3
• Polarizability: 14.048667 Å^3
• Polar Surface Area: 87.9 Å^2