2-[5-(4-aminophenyl)-2H-1,2,3,4-tetrazol-2-yl]-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 14637
• Molecular Formular: C13H16N6O
• Molecular Mass: 272.30574
• Monoisotopic Mass: 272.13855916
• SMILES: c1(c2ccc(cc2)N)nn(nn1)CC(=O)N1CCCC1
• Canonical SMILES: Nc1ccc(cc1)c1nnn(n1)CC(=O)N1CCCC1
• InChI: InChI=1S/C13H16N6O/c14-11-5-3-10(4-6-11)13-15-17-19(16-13)9-12(20)18-7-1-2-8-18/h3-6H,1-2,7-9,14H2
• InChIKey: YHQGUEYCDLJEPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(4-aminophenyl)-2H-1,2,3,4-tetrazol-2-yl]-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-[5-(4-aminophenyl)-1,2,3,4-tetrazol-2-yl]-1-(pyrrolidin-1-yl)ethanone
• Synonyms: 2-[5-(4-Amino-phenyl)-tetrazol-2-yl]-1-pyrrolidin-1-yl-ethanone

Database IDs

• CAS Number: 436092-94-3
• MDL Number: MFCD04035211
• PubChem SID: 160977944
• PubChem CID: 1132851

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.98555535
• LogD (pH = 7.4): 0.9859984
• Log P: 0.98600405
• Molar Refractivity: 98.5778 cm^3
• Polarizability: 28.338732 Å^3
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false