4-(1H-1,2,3,4-tetrazol-5-yloxy)-N-(thiophen-3-ylmethyl)aniline

• ChemBase ID: 395360
• Molecular Formular: C12H11N5OS
• Molecular Mass: 273.31364
• Monoisotopic Mass: 273.068431
• SMILES: n1c([nH]nn1)Oc1ccc(NCc2cscc2)cc1
• Canonical SMILES: c1scc(c1)CNc1ccc(cc1)Oc1nnn[nH]1
• InChI: InChI=1S/C12H11N5OS/c1-3-11(18-12-14-16-17-15-12)4-2-10(1)13-7-9-5-6-19-8-9/h1-6,8,13H,7H2,(H,14,15,16,17)
• InChIKey: HUKADMHQBPVOKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,2,3,4-tetrazol-5-yloxy)-N-(thiophen-3-ylmethyl)aniline
• IUPAC Traditional name: 4-(1H-1,2,3,4-tetrazol-5-yloxy)-N-(thiophen-3-ylmethyl)aniline
• Synonyms: 4-(1H-tetrazol-5-yloxy)-N-(3-thienylmethyl)aniline

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.548066
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.83035743
• LogD (pH = 7.4): 0.7802343
• Log P: 1.3036299
• Molar Refractivity: 75.9449 cm^3
• Polarizability: 26.99446 Å^3
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.59
• LOG S: -2.55
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 5