2-(methylamino)-N-[4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]acetamide

• ChemBase ID: 124746
• Molecular Formular: C12H15N5O
• Molecular Mass: 245.2804
• Monoisotopic Mass: 245.12766013
• SMILES: n1cnn(c1)Cc1ccc(NC(=O)CNC)cc1
• Canonical SMILES: CNCC(=O)Nc1ccc(cc1)Cn1ncnc1
• InChI: InChI=1S/C12H15N5O/c1-13-6-12(18)16-11-4-2-10(3-5-11)7-17-9-14-8-15-17/h2-5,8-9,13H,6-7H2,1H3,(H,16,18)
• InChIKey: GJLNSHLSAIHPEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219099
• PubChem CID: 43699166

CALCULATED PROPERTIES

• Acid pKa: 13.571966
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6067305
• LogD (pH = 7.4): -0.9275938
• Log P: 0.18522027
• Molar Refractivity: 81.7454 cm^3
• Polarizability: 25.86161 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true