ethyl 2-[5-(3-aminophenyl)-2H-1,2,3,4-tetrazol-2-yl]acetate

• ChemBase ID: 123689
• Molecular Formular: C11H13N5O2
• Molecular Mass: 247.25322
• Monoisotopic Mass: 247.10692468
• SMILES: n1n(nnc1c1cc(N)ccc1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cn1nnc(n1)c1cccc(c1)N
• InChI: InChI=1S/C11H13N5O2/c1-2-18-10(17)7-16-14-11(13-15-16)8-4-3-5-9(12)6-8/h3-6H,2,7,12H2,1H3
• InChIKey: ASNLYFNRVGWZKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[5-(3-aminophenyl)-2H-1,2,3,4-tetrazol-2-yl]acetate
• IUPAC Traditional name: ethyl 2-[5-(3-aminophenyl)-1,2,3,4-tetrazol-2-yl]acetate
• Synonyms: ethyl 2-(5-(3-aminophenyl)-2H-tetrazol-2-yl)acetate

Database IDs

• PubChem SID: 162218042
• PubChem CID: 43831308

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3657906
• LogD (pH = 7.4): 1.367318
• Log P: 1.3673376
• Molar Refractivity: 88.9389 cm^3
• Polarizability: 24.962658 Å^3
• Polar Surface Area: 95.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true