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

• ChemBase ID: 276721
• Molecular Formular: C12H13N5O
• Molecular Mass: 243.26452
• Monoisotopic Mass: 243.11201006
• SMILES: c1(nn[nH]n1)C(NC(=O)c1ccccc1)C1CC1
• Canonical SMILES: O=C(c1ccccc1)NC(c1n[nH]nn1)C1CC1
• InChI: InChI=1S/C12H13N5O/c18-12(9-4-2-1-3-5-9)13-10(8-6-7-8)11-14-16-17-15-11/h1-5,8,10H,6-7H2,(H,13,18)(H,14,15,16,17)
• InChIKey: YSMJJYHSLAYXNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19382289
• PubChem SID: 164332631
• PubChem CID: 54594325

CALCULATED PROPERTIES

• Acid pKa: 6.2906156
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6717159
• LogD (pH = 7.4): 0.7271287
• Log P: 1.7349309
• Molar Refractivity: 67.7948 cm^3
• Polarizability: 24.479887 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 0.987

Product Information

• Purity: 95%