4-[5-(furan-2-yl)-1H-1,2,3,4-tetrazol-1-yl]aniline

• ChemBase ID: 14179
• Molecular Formular: C11H9N5O
• Molecular Mass: 227.22206
• Monoisotopic Mass: 227.08070993
• SMILES: n1(c(c2ccco2)nnn1)c1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)n1nnnc1c1ccco1
• InChI: InChI=1S/C11H9N5O/c12-8-3-5-9(6-4-8)16-11(13-14-15-16)10-2-1-7-17-10/h1-7H,12H2
• InChIKey: QVODMKDZBXLLSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(furan-2-yl)-1H-1,2,3,4-tetrazol-1-yl]aniline
• IUPAC Traditional name: 4-[5-(furan-2-yl)-1,2,3,4-tetrazol-1-yl]aniline
• Synonyms: 4-(5-Furan-2-yl-tetrazol-1-yl)-phenylamine

Database IDs

• MDL Number: MFCD03050951
• PubChem SID: 160977486
• PubChem CID: 650882

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2451246
• LogD (pH = 7.4): 1.2664818
• Log P: 1.2667611
• Molar Refractivity: 75.1858 cm^3
• Polarizability: 23.947826 Å^3
• Polar Surface Area: 82.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false