2-amino-N-[4-(1H-1,2,4-triazol-1-yl)phenyl]acetamide dihydrochloride

• ChemBase ID: 268152
• Molecular Formular: C10H13Cl2N5O
• Molecular Mass: 290.14912
• Monoisotopic Mass: 289.04971542
• SMILES: n1(ncnc1)c1ccc(NC(=O)CN)cc1.Cl.Cl
• Canonical SMILES: NCC(=O)Nc1ccc(cc1)n1ncnc1.Cl.Cl
• InChI: InChI=1S/C10H11N5O.2ClH/c11-5-10(16)14-8-1-3-9(4-2-8)15-7-12-6-13-15;;/h1-4,6-7H,5,11H2,(H,14,16);2*1H
• InChIKey: PPFVRXSAGPCFQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16547732
• PubChem SID: 164324062
• PubChem CID: 47003237

CALCULATED PROPERTIES

• Acid pKa: 14.460118
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6870325
• LogD (pH = 7.4): -0.99252224
• Log P: -0.31387478
• Molar Refractivity: 61.8165 cm^3
• Polarizability: 22.927834 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.356

Product Information

• Purity: 95%