methyl 3-(1H-1,2,3,4-tetrazol-1-yl)benzoate

• ChemBase ID: 34450
• Molecular Formular: C9H8N4O2
• Molecular Mass: 204.18542
• Monoisotopic Mass: 204.06472552
• SMILES: n1(cnnn1)c1cccc(c1)C(=O)OC
• Canonical SMILES: COC(=O)c1cccc(c1)n1cnnn1
• InChI: InChI=1S/C9H8N4O2/c1-15-9(14)7-3-2-4-8(5-7)13-6-10-11-12-13/h2-6H,1H3
• InChIKey: KBAUVVGYZQRNKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1H-1,2,3,4-tetrazol-1-yl)benzoate
• IUPAC Traditional name: methyl 3-(1,2,3,4-tetrazol-1-yl)benzoate
• Synonyms: Methyl 3-(1H-tetrazol-1-yl)benzoate

Database IDs

• MDL Number: MFCD01820224
• PubChem SID: 160997757
• PubChem CID: 830989

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.014147
• LogD (pH = 7.4): 1.0141472
• Log P: 1.0141472
• Molar Refractivity: 55.0182 cm^3
• Polarizability: 20.114422 Å^3
• Polar Surface Area: 69.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false