methyl 3-chloro-1H-1,2,4-triazole-5-carboxylate

• ChemBase ID: 58724
• Molecular Formular: C4H4ClN3O2
• Molecular Mass: 161.54646
• Monoisotopic Mass: 160.99920406
• SMILES: n1c([nH]nc1Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(n[nH]1)Cl
• InChI: InChI=1S/C4H4ClN3O2/c1-10-3(9)2-6-4(5)8-7-2/h1H3,(H,6,7,8)
• InChIKey: NDZVUEAMBRJIIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21733-05-1
• MDL Number: MFCD20502745; MFCD13188593
• PubChem SID: 162063487
• PubChem CID: 13989241

CALCULATED PROPERTIES

• Acid pKa: 5.1531215
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.19524565
• LogD (pH = 7.4): -0.84322065
• Log P: 0.6804824
• Molar Refractivity: 35.9206 cm^3
• Polarizability: 12.965846 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false