5-(1,5-dimethyl-1H-pyrrol-2-yl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 309006
• Molecular Formular: C7H9N5
• Molecular Mass: 163.17986
• Monoisotopic Mass: 163.08579531
• SMILES: c1(c2n(c(cc2)C)C)nnn[nH]1
• Canonical SMILES: Cn1c(C)ccc1c1nnn[nH]1
• InChI: InChI=1S/C7H9N5/c1-5-3-4-6(12(5)2)7-8-10-11-9-7/h3-4H,1-2H3,(H,8,9,10,11)
• InChIKey: VDLJXFSNUCPGED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,5-dimethyl-1H-pyrrol-2-yl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(1,5-dimethylpyrrol-2-yl)-1H-1,2,3,4-tetrazole
• Synonyms: 5-(1,5-dimethyl-1H-pyrrol-2-yl)-1H-tetrazole

Database IDs

• CAS Number: 158773-71-8
• MDL Number: MFCD05258082

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.57534176
• LogD (pH = 7.4): -0.927601
• Log P: 0.6769285
• Molar Refractivity: 58.1029 cm^3
• Polarizability: 16.899508 Å^3
• Polar Surface Area: 59.39 Å^2