ethyl 2-bromo-5-[1-(4-chlorophenyl)-2-(3,7-dimethyltriazolo[4,5-b]pyridin-5-yl)ethyl]-1-prop-2-enylimidazole-4-carboxylate

C24H24BrClN6O2 — CID 157301378

About ethyl 2-bromo-5-[1-(4-chlorophenyl)-2-(3,7-dimethyltriazolo[4,5-b]pyridin-5-yl)ethyl]-1-prop-2-enylimidazole-4-carboxylate

ethyl 2-bromo-5-[1-(4-chlorophenyl)-2-(3,7-dimethyltriazolo[4,5-b]pyridin-5-yl)ethyl]-1-prop-2-enylimidazole-4-carboxylate (PubChem CID 157301378) has the molecular formula C24H24BrClN6O2 and a molecular weight of 543.85 g/mol. Its IUPAC name is ethyl 2-bromo-5-[1-(4-chlorophenyl)-2-(3,7-dimethyltriazolo[4,5-b]pyridin-5-yl)ethyl]-1-prop-2-enylimidazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-bromo-5-[1-(4-chlorophenyl)-2-(3,7-dimethyltriazolo[4,5-b]pyridin-5-yl)ethyl]-1-prop-2-enylimidazole-4-carboxylate
• PubChem CID: 157301378
• Molecular Formula: C24H24BrClN6O2
• Molecular Weight: 543.85 g/mol
• Exact Mass: 542.08
• IUPAC Name: ethyl 2-bromo-5-[1-(4-chlorophenyl)-2-(3,7-dimethyltriazolo[4,5-b]pyridin-5-yl)ethyl]-1-prop-2-enylimidazole-4-carboxylate
• SMILES: C=CCn1c(Br)nc(C(=O)OCC)c1C(Cc1cc(C)c2nnn(C)c2n1)c1ccc(Cl)cc1
• InChI: InChI=1S/C24H24BrClN6O2/c1-5-11-32-21(20(28-24(32)25)23(33)34-6-2)18(15-7-9-16(26)10-8-15)13-17-12-14(3)19-22(27-17)31(4)30-29-19/h5,7-10,12,18H,1,6,11,13H2,2-4H3
• InChIKey: BBYDKPLXHMIKJQ-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 87.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.85
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-5-[1-(4-chlorophenyl)-2-(3,7-dimethyltriazolo[4,5-b]pyridin-5-yl)ethyl]-1-prop-2-enylimidazole-4-carboxylate?

The IUPAC name of ethyl 2-bromo-5-[1-(4-chlorophenyl)-2-(3,7-dimethyltriazolo[4,5-b]pyridin-5-yl)ethyl]-1-prop-2-enylimidazole-4-carboxylate (CID 157301378) is ethyl 2-bromo-5-[1-(4-chlorophenyl)-2-(3,7-dimethyltriazolo[4,5-b]pyridin-5-yl)ethyl]-1-prop-2-enylimidazole-4-carboxylate.

What is the SMILES notation for ethyl 2-bromo-5-[1-(4-chlorophenyl)-2-(3,7-dimethyltriazolo[4,5-b]pyridin-5-yl)ethyl]-1-prop-2-enylimidazole-4-carboxylate?

The canonical SMILES for ethyl 2-bromo-5-[1-(4-chlorophenyl)-2-(3,7-dimethyltriazolo[4,5-b]pyridin-5-yl)ethyl]-1-prop-2-enylimidazole-4-carboxylate is C=CCn1c(Br)nc(C(=O)OCC)c1C(Cc1cc(C)c2nnn(C)c2n1)c1ccc(Cl)cc1.

What is the InChIKey of ethyl 2-bromo-5-[1-(4-chlorophenyl)-2-(3,7-dimethyltriazolo[4,5-b]pyridin-5-yl)ethyl]-1-prop-2-enylimidazole-4-carboxylate?

The InChIKey is BBYDKPLXHMIKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrClN6O2/c1-5-11-32-21(20(28-24(32)25)23(33)34-6-2)18(15-7-9-16(26)10-8-15)13-17-12-14(3)19-22(27-17)31(4)30-29-19/h5,7-10,12,18H,1,6,11,13H2,2-4H3.

What are the key properties of ethyl 2-bromo-5-[1-(4-chlorophenyl)-2-(3,7-dimethyltriazolo[4,5-b]pyridin-5-yl)ethyl]-1-prop-2-enylimidazole-4-carboxylate?

ethyl 2-bromo-5-[1-(4-chlorophenyl)-2-(3,7-dimethyltriazolo[4,5-b]pyridin-5-yl)ethyl]-1-prop-2-enylimidazole-4-carboxylate has a molecular weight of 543.85 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-bromo-5-[1-(4-chlorophenyl)-2-(3,7-dimethyltriazolo[4,5-b]pyridin-5-yl)ethyl]-1-prop-2-enylimidazole-4-carboxylate is sourced from PubChem (CID 157301378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).