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

• ChemBase ID: 276395
• Molecular Formular: C12H15N5O
• Molecular Mass: 245.2804
• Monoisotopic Mass: 245.12766013
• SMILES: c1(nn[nH]n1)C(NC(=O)c1ccccc1)C(C)C
• Canonical SMILES: CC(C(c1n[nH]nn1)NC(=O)c1ccccc1)C
• InChI: InChI=1S/C12H15N5O/c1-8(2)10(11-14-16-17-15-11)13-12(18)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,13,18)(H,14,15,16,17)
• InChIKey: KOOWKGMZVBVLTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19382176
• PubChem SID: 164332305
• PubChem CID: 53532664

CALCULATED PROPERTIES

• Acid pKa: 6.2906795
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1421587
• LogD (pH = 7.4): 1.1976054
• Log P: 2.2053652
• Molar Refractivity: 69.597 cm^3
• Polarizability: 25.197056 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 1.471

Product Information

• Purity: 95%