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

• ChemBase ID: 55749
• Molecular Formular: C10H11ClN4O2
• Molecular Mass: 254.67294
• Monoisotopic Mass: 254.05705329
• SMILES: n1c(n[nH]c1N)c1c(C(=O)OC)cccc1.Cl
• Canonical SMILES: COC(=O)c1ccccc1c1n[nH]c(n1)N.Cl
• InChI: InChI=1S/C10H10N4O2.ClH/c1-16-9(15)7-5-3-2-4-6(7)8-12-10(11)14-13-8;/h2-5H,1H3,(H3,11,12,13,14);1H
• InChIKey: ZDGDFNZGSWZZSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18783074
• PubChem SID: 162060512
• PubChem CID: 52997059

CALCULATED PROPERTIES

• Acid pKa: 11.2361145
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9469763
• LogD (pH = 7.4): 1.9553137
• Log P: 1.9554833
• Molar Refractivity: 70.5296 cm^3
• Polarizability: 22.10746 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: HCl