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

• ChemBase ID: 267437
• Molecular Formular: C11H13N5O
• Molecular Mass: 231.25382
• Monoisotopic Mass: 231.11201006
• SMILES: n1(ncnc1)c1ccc(NC(=O)C(N)C)cc1
• Canonical SMILES: CC(C(=O)Nc1ccc(cc1)n1ncnc1)N
• InChI: InChI=1S/C11H13N5O/c1-8(12)11(17)15-9-2-4-10(5-3-9)16-7-13-6-14-16/h2-8H,12H2,1H3,(H,15,17)
• InChIKey: IZBKRWIFIYXDBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12878172
• PubChem SID: 164323347
• PubChem CID: 47003023

CALCULATED PROPERTIES

• Acid pKa: 14.303223
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2989628
• LogD (pH = 7.4): -0.6301612
• Log P: 0.25488946
• Molar Refractivity: 66.3104 cm^3
• Polarizability: 24.767181 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): -0.047

Product Information

• Purity: 95%