2-[5-(3-amino-4-methylphenyl)-2H-1,2,3,4-tetrazol-2-yl]acetamide

• ChemBase ID: 123508
• Molecular Formular: C10H12N6O
• Molecular Mass: 232.24188
• Monoisotopic Mass: 232.10725903
• SMILES: n1n(nnc1c1cc(c(cc1)C)N)CC(=O)N
• Canonical SMILES: NC(=O)Cn1nnc(n1)c1ccc(c(c1)N)C
• InChI: InChI=1S/C10H12N6O/c1-6-2-3-7(4-8(6)11)10-13-15-16(14-10)5-9(12)17/h2-4H,5,11H2,1H3,(H2,12,17)
• InChIKey: SYEZTBUMXHNWCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(3-amino-4-methylphenyl)-2H-1,2,3,4-tetrazol-2-yl]acetamide
• IUPAC Traditional name: 2-[5-(3-amino-4-methylphenyl)-1,2,3,4-tetrazol-2-yl]acetamide
• Synonyms: 2-(5-(3-amino-4-methylphenyl)-2H-tetrazol-2-yl)acetamide

Database IDs

• PubChem SID: 162217861
• PubChem CID: 28643040

CALCULATED PROPERTIES

• Acid pKa: 15.548449
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.63807094
• LogD (pH = 7.4): 0.6395449
• Log P: 0.63956374
• Molar Refractivity: 86.2846 cm^3
• Polarizability: 23.482012 Å^3
• Polar Surface Area: 112.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true