N-[1-(2H-1,2,3,4-tetrazol-5-yl)cyclopentyl]benzamide

• ChemBase ID: 276206
• Molecular Formular: C13H15N5O
• Molecular Mass: 257.2911
• Monoisotopic Mass: 257.12766013
• SMILES: c1(nn[nH]n1)C1(NC(=O)c2ccccc2)CCCC1
• Canonical SMILES: O=C(c1ccccc1)NC1(CCCC1)c1n[nH]nn1
• InChI: InChI=1S/C13H15N5O/c19-11(10-6-2-1-3-7-10)14-13(8-4-5-9-13)12-15-17-18-16-12/h1-3,6-7H,4-5,8-9H2,(H,14,19)(H,15,16,17,18)
• InChIKey: MNUVQWYADYDHDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2H-1,2,3,4-tetrazol-5-yl)cyclopentyl]benzamide
• IUPAC Traditional name: N-[1-(2H-1,2,3,4-tetrazol-5-yl)cyclopentyl]benzamide
• Synonyms: N-[1-(2H-1,2,3,4-tetrazol-5-yl)cyclopentyl]benzamide

Database IDs

• MDL Number: MFCD19382076
• PubChem SID: 164332116
• PubChem CID: 54594058

CALCULATED PROPERTIES

• Acid pKa: 6.2790313
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0513859
• LogD (pH = 7.4): 1.1007267
• Log P: 2.1161811
• Molar Refractivity: 72.5605 cm^3
• Polarizability: 26.312708 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): 1.696

Product Information

• Purity: 95%