methyl 2-(5-chloro-1H-1,2,4-triazol-3-yl)benzoate hydrochloride

• ChemBase ID: 124974
• Molecular Formular: C10H9Cl2N3O2
• Molecular Mass: 274.10336
• Monoisotopic Mass: 273.0071819
• SMILES: n1c(n[nH]c1Cl)c1c(C(=O)OC)cccc1.Cl
• Canonical SMILES: COC(=O)c1ccccc1c1n[nH]c(n1)Cl.Cl
• InChI: InChI=1S/C10H8ClN3O2.ClH/c1-16-9(15)7-5-3-2-4-6(7)8-12-10(11)14-13-8;/h2-5H,1H3,(H,12,13,14);1H
• InChIKey: RBJMEEVBEGIPDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(5-chloro-1H-1,2,4-triazol-3-yl)benzoate hydrochloride
• IUPAC Traditional name: methyl 2-(5-chloro-1H-1,2,4-triazol-3-yl)benzoate hydrochloride
• Synonyms: methyl 2-(5-chloro-1H-1,2,4-triazol-3-yl)benzoate hydrochloride

Database IDs

• PubChem SID: 162219327
• PubChem CID: 56723894

CALCULATED PROPERTIES

• Acid pKa: 6.9742885
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9534862
• LogD (pH = 7.4): 2.4347095
• Log P: 2.9674091
• Molar Refractivity: 71.3818 cm^3
• Polarizability: 22.971817 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl