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

• ChemBase ID: 55438
• Molecular Formular: C5H10ClN5O
• Molecular Mass: 191.6188
• Monoisotopic Mass: 191.05738765
• SMILES: c1(nc(n[nH]1)N)C(=O)N(C)C.Cl
• Canonical SMILES: CN(C(=O)c1[nH]nc(n1)N)C.Cl
• InChI: InChI=1S/C5H9N5O.ClH/c1-10(2)4(11)3-7-5(6)9-8-3;/h1-2H3,(H3,6,7,8,9);1H
• InChIKey: PQLDZHPFYKIKFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16618456
• PubChem SID: 162060201
• PubChem CID: 52997058

CALCULATED PROPERTIES

• Acid pKa: 7.8501
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.51003164
• LogD (pH = 7.4): -0.63563734
• Log P: -0.5080939
• Molar Refractivity: 41.6259 cm^3
• Polarizability: 14.050161 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: HCl