2-(1H-1,2,4-triazol-1-yl)acetic acid hydrochloride

• ChemBase ID: 30741
• Molecular Formular: C4H6ClN3O2
• Molecular Mass: 163.56234
• Monoisotopic Mass: 163.01485413
• SMILES: n1cnn(CC(=O)O)c1.Cl
• Canonical SMILES: OC(=O)Cn1cncn1.Cl
• InChI: InChI=1S/C4H5N3O2.ClH/c8-4(9)1-7-3-5-2-6-7;/h2-3H,1H2,(H,8,9);1H
• InChIKey: BYWALPXCJDSEDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,4-triazol-1-yl)acetic acid hydrochloride
• IUPAC Traditional name: 1,2,4-triazol-1-ylacetic acid hydrochloride
• Synonyms: [1,2,4]Triazol-1-yl-acetic acid hydrochloride

Database IDs

• MDL Number: MFCD00955582
• PubChem SID: 160994048
• PubChem CID: 44887050

CALCULATED PROPERTIES

• Acid pKa: 3.194994
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2961607
• LogD (pH = 7.4): -4.2852464
• Log P: -1.2627583
• Molar Refractivity: 40.2201 cm^3
• Polarizability: 10.630646 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false