N-methyl-N-(2H-1,2,3,4-tetrazol-5-ylmethyl)benzamide

• ChemBase ID: 277683
• Molecular Formular: C10H11N5O
• Molecular Mass: 217.22724
• Monoisotopic Mass: 217.09636
• SMILES: c1(nn[nH]n1)CN(C(=O)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1ccccc1)Cc1n[nH]nn1
• InChI: InChI=1S/C10H11N5O/c1-15(7-9-11-13-14-12-9)10(16)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,12,13,14)
• InChIKey: ONTDUMIVERTYIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19686494
• PubChem SID: 164333593
• PubChem CID: 54594709

CALCULATED PROPERTIES

• Acid pKa: 6.3031826
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9808056
• LogD (pH = 7.4): 0.04289048
• Log P: 1.0423466
• Molar Refractivity: 61.0042 cm^3
• Polarizability: 21.53253 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 0.2

Product Information

• Purity: 95%