2-amino-N-[4-(2H-1,2,3-triazol-2-yl)phenyl]propanamide hydrochloride

• ChemBase ID: 268385
• Molecular Formular: C11H14ClN5O
• Molecular Mass: 267.71476
• Monoisotopic Mass: 267.08868777
• SMILES: n1(nccn1)c1ccc(NC(=O)C(N)C)cc1.Cl
• Canonical SMILES: CC(C(=O)Nc1ccc(cc1)n1nccn1)N.Cl
• InChI: InChI=1S/C11H13N5O.ClH/c1-8(12)11(17)15-9-2-4-10(5-3-9)16-13-6-7-14-16;/h2-8H,12H2,1H3,(H,15,17);1H
• InChIKey: SUWHZCIZSKFFRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[4-(2H-1,2,3-triazol-2-yl)phenyl]propanamide hydrochloride
• IUPAC Traditional name: 2-amino-N-[4-(1,2,3-triazol-2-yl)phenyl]propanamide hydrochloride
• Synonyms: 2-amino-N-[4-(2H-1,2,3-triazol-2-yl)phenyl]propanamide hydrochloride

Database IDs

• MDL Number: MFCD16622102
• PubChem SID: 164324295
• PubChem CID: 47003302

CALCULATED PROPERTIES

• Acid pKa: 14.09924
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4893222
• LogD (pH = 7.4): -0.7238023
• Log P: 0.1629
• Molar Refractivity: 76.3842 cm^3
• Polarizability: 24.758041 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241 - 243°C
• Hydrophobicity(logP): 1.033

Product Information

• Purity: 95%