2-(3-amino-1H-1,2,4-triazol-1-yl)-N-benzylacetamide

• ChemBase ID: 267660
• Molecular Formular: C11H13N5O
• Molecular Mass: 231.25382
• Monoisotopic Mass: 231.11201006
• SMILES: n1c(nn(c1)CC(=O)NCc1ccccc1)N
• Canonical SMILES: O=C(Cn1cnc(n1)N)NCc1ccccc1
• InChI: InChI=1S/C11H13N5O/c12-11-14-8-16(15-11)7-10(17)13-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,12,15)(H,13,17)
• InChIKey: KMQJEVYPTAVQNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-amino-1H-1,2,4-triazol-1-yl)-N-benzylacetamide
• IUPAC Traditional name: 2-(3-amino-1,2,4-triazol-1-yl)-N-benzylacetamide
• Synonyms: 2-(3-amino-1H-1,2,4-triazol-1-yl)-N-benzylacetamide

Database IDs

• MDL Number: MFCD12901416
• PubChem SID: 164323570
• PubChem CID: 47003075

CALCULATED PROPERTIES

• Acid pKa: 14.650285
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.18343449
• LogD (pH = 7.4): 0.18363361
• Log P: 0.18363617
• Molar Refractivity: 76.198 cm^3
• Polarizability: 23.731197 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): -0.048

Product Information

• Purity: 95%