2-[5-(4-aminophenyl)-2H-1,2,3,4-tetrazol-2-yl]-N-cyclopentylacetamide

• ChemBase ID: 14639
• Molecular Formular: C14H18N6O
• Molecular Mass: 286.33232
• Monoisotopic Mass: 286.15420923
• SMILES: c1(c2ccc(cc2)N)nn(nn1)CC(=O)NC1CCCC1
• Canonical SMILES: O=C(Cn1nnc(n1)c1ccc(cc1)N)NC1CCCC1
• InChI: InChI=1S/C14H18N6O/c15-11-7-5-10(6-8-11)14-17-19-20(18-14)9-13(21)16-12-3-1-2-4-12/h5-8,12H,1-4,9,15H2,(H,16,21)
• InChIKey: BJJHIJIDQVYGRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(4-aminophenyl)-2H-1,2,3,4-tetrazol-2-yl]-N-cyclopentylacetamide
• IUPAC Traditional name: 2-[5-(4-aminophenyl)-1,2,3,4-tetrazol-2-yl]-N-cyclopentylacetamide
• Synonyms: 2-[5-(4-Amino-phenyl)-tetrazol-2-yl]-N-cyclopentyl-acetamide

Database IDs

• CAS Number: 436092-98-7
• MDL Number: MFCD03282190
• PubChem SID: 160977946
• PubChem CID: 858291

CALCULATED PROPERTIES

• Acid pKa: 15.0351095
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6511573
• LogD (pH = 7.4): 1.6516004
• Log P: 1.651606
• Molar Refractivity: 102.5533 cm^3
• Polarizability: 30.175463 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false