5-(2-ethyl-2H-1,2,3,4-tetrazol-5-yl)-1-methyl-1,2,3,6-tetrahydropyridine

• ChemBase ID: 125762
• Molecular Formular: C9H15N5
• Molecular Mass: 193.2489
• Monoisotopic Mass: 193.13274551
• SMILES: n1nn(nc1C1=CCCN(C)C1)CC
• Canonical SMILES: CCn1nnc(n1)C1=CCCN(C1)C
• InChI: InChI=1S/C9H15N5/c1-3-14-11-9(10-12-14)8-5-4-6-13(2)7-8/h5H,3-4,6-7H2,1-2H3
• InChIKey: RNMOMKCRCIRYCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-ethyl-2H-1,2,3,4-tetrazol-5-yl)-1-methyl-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: alvameline
• Synonyms: Alvameline

Database IDs

• CAS Number: 120241-31-8
• PubChem SID: 162220109
• PubChem CID: 178030
• CHEMBL: 131428
• Chemspider ID: 154980
• Unique Ingredient Identifier: 4XFD7B36M6
• Wikipedia Title: Alvameline

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.53064424
• LogD (pH = 7.4): 1.0813857
• Log P: 1.3992882
• Molar Refractivity: 69.0463 cm^3
• Polarizability: 20.670944 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true