methyl 5-amino-1H-1,2,4-triazole-3-carboxylate hydrochloride

• ChemBase ID: 55063
• Molecular Formular: C4H7ClN4O2
• Molecular Mass: 178.57698
• Monoisotopic Mass: 178.02575316
• SMILES: c1(nc([nH]n1)N)C(=O)OC.Cl
• Canonical SMILES: COC(=O)c1n[nH]c(n1)N.Cl
• InChI: InChI=1S/C4H6N4O2.ClH/c1-10-3(9)2-6-4(5)8-7-2;/h1H3,(H3,5,6,7,8);1H
• InChIKey: MGRNUMFYRVKLEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-amino-1H-1,2,4-triazole-3-carboxylate hydrochloride
• IUPAC Traditional name: methyl 5-amino-1H-1,2,4-triazole-3-carboxylate hydrochloride
• Synonyms: Methyl 5-amino-1H-1,2,4-triazole-3-carboxylate hydrochloride

Database IDs

• CAS Number: 3641-14-3
• MDL Number: MFCD14525472
• PubChem SID: 162059826
• PubChem CID: 44147805

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.53440446
• Log P: -0.10147096
• Molar Refractivity: 34.7794 cm^3
• Polarizability: 12.020895 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 7.1326456
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.11133691

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false