2-[5-(4-aminophenyl)-2H-1,2,3,4-tetrazol-2-yl]-N,N-diethylacetamide

• ChemBase ID: 14635
• Molecular Formular: C13H18N6O
• Molecular Mass: 274.32162
• Monoisotopic Mass: 274.15420923
• SMILES: c1(c2ccc(cc2)N)nn(nn1)CC(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)Cn1nnc(n1)c1ccc(cc1)N)CC
• InChI: InChI=1S/C13H18N6O/c1-3-18(4-2)12(20)9-19-16-13(15-17-19)10-5-7-11(14)8-6-10/h5-8H,3-4,9,14H2,1-2H3
• InChIKey: JFIGFZCGKRODJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(4-aminophenyl)-2H-1,2,3,4-tetrazol-2-yl]-N,N-diethylacetamide
• IUPAC Traditional name: 2-[5-(4-aminophenyl)-1,2,3,4-tetrazol-2-yl]-N,N-diethylacetamide
• Synonyms: 2-[5-(4-Amino-phenyl)-tetrazol-2-yl]-N,N-diethyl-acetamide

Database IDs

• CAS Number: 436092-91-0
• MDL Number: MFCD04035208
• PubChem SID: 160977942
• PubChem CID: 1132848

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.31005
• LogD (pH = 7.4): 1.3104931
• Log P: 1.3104987
• Molar Refractivity: 100.534 cm^3
• Polarizability: 29.060436 Å^3
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false