3-(4-chlorophenyl)-5-methyl-3H-1,2,3,4$l^{5}-[1$l^{5},2,3,4]tetrazolo[1,5-a][1$l^{5}]pyridin-4-ylium bromide

• ChemBase ID: 83712
• Molecular Formular: C12H10BrClN4
• Molecular Mass: 325.5916
• Monoisotopic Mass: 323.97773602
• SMILES: [n+]12c(cccc1nnn2c1ccc(cc1)Cl)C.[Br-]
• Canonical SMILES: Clc1ccc(cc1)n1nnc2[n+]1c(C)ccc2.[Br-]
• InChI: InChI=1S/C12H10ClN4.BrH/c1-9-3-2-4-12-14-15-17(16(9)12)11-7-5-10(13)6-8-11;/h2-8H,1H3;1H/q+1;/p-1
• InChIKey: LAPPTPYGJJURJQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-5-methyl-3H-1,2,3,4$l^{5}-[1$l^{5},2,3,4]tetrazolo[1,5-a][1$l^{5}]pyridin-4-ylium bromide
• IUPAC Traditional name: 3-(4-chlorophenyl)-5-methyl-1,2,3,4$l^{5}-[1$l^{5},2,3,4]tetrazolo[1,5-a][1$l^{5}]pyridin-4-ylium bromide
• Synonyms: 3-(4-chlorophenyl)-5-methyl-3H-[1,2,3,4]tetraazolo[1,5-a]pyridin-4-ium bromide

Database IDs

• MDL Number: MFCD00831388
• PubChem SID: 162070829
• PubChem CID: 2780791

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.6367742
• LogD (pH = 7.4): -0.6367742
• Log P: -0.6367742
• Molar Refractivity: 88.1795 cm^3
• Polarizability: 25.667017 Å^3
• Polar Surface Area: 34.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true