3-(3,5-dibromo-2-methoxyphenyl)-N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide

C19H13Br2N5O2S — CID 3451219

About 3-(3,5-dibromo-2-methoxyphenyl)-N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide

3-(3,5-dibromo-2-methoxyphenyl)-N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide (PubChem CID 3451219) has the molecular formula C19H13Br2N5O2S and a molecular weight of 535.22 g/mol. Its IUPAC name is 3-(3,5-dibromo-2-methoxyphenyl)-N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(3,5-dibromo-2-methoxyphenyl)-N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide
• PubChem CID: 3451219
• Molecular Formula: C19H13Br2N5O2S
• Molecular Weight: 535.22 g/mol
• Exact Mass: 532.92
• IUPAC Name: 3-(3,5-dibromo-2-methoxyphenyl)-N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide
• SMILES: COc1c(Br)cc(Br)cc1C=CC(=O)Nc1cccc(-c2nn3cnnc3s2)c1
• InChI: InChI=1S/C19H13Br2N5O2S/c1-28-17-11(7-13(20)9-15(17)21)5-6-16(27)23-14-4-2-3-12(8-14)18-25-26-10-22-24-19(26)29-18/h2-10H,1H3,(H,23,27)
• InChIKey: GZEKGPKXHNRCHS-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 81.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.22
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dibromo-2-methoxyphenyl)-N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide?

The IUPAC name of 3-(3,5-dibromo-2-methoxyphenyl)-N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide (CID 3451219) is 3-(3,5-dibromo-2-methoxyphenyl)-N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide.

What is the SMILES notation for 3-(3,5-dibromo-2-methoxyphenyl)-N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide?

The canonical SMILES for 3-(3,5-dibromo-2-methoxyphenyl)-N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide is COc1c(Br)cc(Br)cc1C=CC(=O)Nc1cccc(-c2nn3cnnc3s2)c1.

What is the InChIKey of 3-(3,5-dibromo-2-methoxyphenyl)-N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide?

The InChIKey is GZEKGPKXHNRCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Br2N5O2S/c1-28-17-11(7-13(20)9-15(17)21)5-6-16(27)23-14-4-2-3-12(8-14)18-25-26-10-22-24-19(26)29-18/h2-10H,1H3,(H,23,27).

What are the key properties of 3-(3,5-dibromo-2-methoxyphenyl)-N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide?

3-(3,5-dibromo-2-methoxyphenyl)-N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide has a molecular weight of 535.22 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dibromo-2-methoxyphenyl)-N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 3451219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).