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

• ChemBase ID: 58744
• Molecular Formular: C5H7ClN4O
• Molecular Mass: 174.58828
• Monoisotopic Mass: 174.03083854
• SMILES: c1(nc([nH]n1)Cl)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(n1)Cl)C
• InChI: InChI=1S/C5H7ClN4O/c1-10(2)4(11)3-7-5(6)9-8-3/h1-2H3,(H,7,8,9)
• InChIKey: ZZKWOTPFBLRTOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16618447
• PubChem SID: 162063507
• PubChem CID: 51342096

CALCULATED PROPERTIES

• Acid pKa: 5.787782
• 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: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false