5-chloro-N,N-dimethyl-1H-1,2,4-triazole-3-carboxamide; oxalic acid

• ChemBase ID: 120729
• Molecular Formular: C7H9ClN4O5
• Molecular Mass: 264.62316
• Monoisotopic Mass: 264.02614709
• SMILES: c1(nc([nH]n1)Cl)C(=O)N(C)C.C(=O)(C(=O)O)O
• Canonical SMILES: CN(C(=O)c1n[nH]c(n1)Cl)C.OC(=O)C(=O)O
• InChI: InChI=1S/C5H7ClN4O.C2H2O4/c1-10(2)4(11)3-7-5(6)9-8-3;3-1(4)2(5)6/h1-2H3,(H,7,8,9);(H,3,4)(H,5,6)
• InChIKey: LECCJFZXMVQIJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N,N-dimethyl-1H-1,2,4-triazole-3-carboxamide; oxalic acid
• IUPAC Traditional name: 5-chloro-N,N-dimethyl-1H-1,2,4-triazole-3-carboxamide; oxalic acid
• Synonyms: 5-chloro-N,N-dimethyl-1H-1,2,4-triazole-3-carboxamide oxalate

Database IDs

• PubChem SID: 162215082
• PubChem CID: 56723922

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3295297
• LogD (pH = 7.4): -0.7861403
• Log P: 0.5038318
• Molar Refractivity: 42.4781 cm^3
• Polarizability: 14.94862 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 5.787782

PROPERTIES

Product Information

• Salt Data: (COOH)2