5-amino-1-[(4-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 116598
• Molecular Formular: C11H13N5O
• Molecular Mass: 231.25382
• Monoisotopic Mass: 231.11201006
• SMILES: c1(c(n(nn1)Cc1ccc(cc1)C)N)C(=O)N
• Canonical SMILES: NC(=O)c1nnn(c1N)Cc1ccc(cc1)C
• InChI: InChI=1S/C11H13N5O/c1-7-2-4-8(5-3-7)6-16-10(12)9(11(13)17)14-15-16/h2-5H,6,12H2,1H3,(H2,13,17)
• InChIKey: BFZMVZWDHQUUQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-[(4-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 5-amino-1-[(4-methylphenyl)methyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 5-Amino-1-(4-methylbenzyl)-1H-1,2,3-triazole-4-carboxamide

Database IDs

• MDL Number: MFCD08898844
• PubChem SID: 162101620
• PubChem CID: 14033034

CALCULATED PROPERTIES

• Acid pKa: 13.134458
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4049779
• LogD (pH = 7.4): 1.4049809
• Log P: 1.4049802
• Molar Refractivity: 75.6323 cm^3
• Polarizability: 23.387281 Å^3
• Polar Surface Area: 99.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.052

Product Information

• Purity: 95+%