2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone;hydrate;hydrobromide

C22H20BrN5O5S — CID 20982233

About 2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone;hydrate;hydrobromide

2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone;hydrate;hydrobromide (PubChem CID 20982233) has the molecular formula C22H20BrN5O5S and a molecular weight of 546.40 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone;hydrate;hydrobromide.

Molecular Properties

• Compound Name: 2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone;hydrate;hydrobromide
• PubChem CID: 20982233
• Molecular Formula: C22H20BrN5O5S
• Molecular Weight: 546.40 g/mol
• Exact Mass: 545.04
• IUPAC Name: 2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone;hydrate;hydrobromide
• SMILES: Br.COc1ccc(-n2c(SCC(=O)c3ccc([N+](=O)[O-])cc3)nnc2-c2ccncc2)cc1.O
• InChI: InChI=1S/C22H17N5O4S.BrH.H2O/c1-31-19-8-6-17(7-9-19)26-21(16-10-12-23-13-11-16)24-25-22(26)32-14-20(28)15-2-4-18(5-3-15)27(29)30;;/h2-13H,14H2,1H3;1H;1H2
• InChIKey: BYMXWRHOEOYMGG-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 144.54 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.40
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone;hydrate;hydrobromide?

The IUPAC name of 2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone;hydrate;hydrobromide (CID 20982233) is 2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone;hydrate;hydrobromide.

What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone;hydrate;hydrobromide?

The canonical SMILES for 2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone;hydrate;hydrobromide is Br.COc1ccc(-n2c(SCC(=O)c3ccc([N+](=O)[O-])cc3)nnc2-c2ccncc2)cc1.O.

What is the InChIKey of 2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone;hydrate;hydrobromide?

The InChIKey is BYMXWRHOEOYMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O4S.BrH.H2O/c1-31-19-8-6-17(7-9-19)26-21(16-10-12-23-13-11-16)24-25-22(26)32-14-20(28)15-2-4-18(5-3-15)27(29)30;;/h2-13H,14H2,1H3;1H;1H2.

What are the key properties of 2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone;hydrate;hydrobromide?

2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone;hydrate;hydrobromide has a molecular weight of 546.40 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone;hydrate;hydrobromide is sourced from PubChem (CID 20982233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).