N-[1-(4-bromophenyl)ethylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H23BrN6O2S — CID 4500551

About N-[1-(4-bromophenyl)ethylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[1-(4-bromophenyl)ethylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4500551) has the molecular formula C25H23BrN6O2S and a molecular weight of 551.47 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)ethylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[1-(4-bromophenyl)ethylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 4500551
• Molecular Formula: C25H23BrN6O2S
• Molecular Weight: 551.47 g/mol
• Exact Mass: 550.08
• IUPAC Name: N-[1-(4-bromophenyl)ethylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CCOc1ccc(-n2c(SCC(=O)NN=C(C)c3ccc(Br)cc3)nnc2-c2cccnc2)cc1
• InChI: InChI=1S/C25H23BrN6O2S/c1-3-34-22-12-10-21(11-13-22)32-24(19-5-4-14-27-15-19)30-31-25(32)35-16-23(33)29-28-17(2)18-6-8-20(26)9-7-18/h4-15H,3,16H2,1-2H3,(H,29,33)
• InChIKey: CMBLOOMDMPWYRP-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 94.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.47
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)ethylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[1-(4-bromophenyl)ethylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4500551) is N-[1-(4-bromophenyl)ethylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[1-(4-bromophenyl)ethylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[1-(4-bromophenyl)ethylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccc(-n2c(SCC(=O)NN=C(C)c3ccc(Br)cc3)nnc2-c2cccnc2)cc1.

What is the InChIKey of N-[1-(4-bromophenyl)ethylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is CMBLOOMDMPWYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN6O2S/c1-3-34-22-12-10-21(11-13-22)32-24(19-5-4-14-27-15-19)30-31-25(32)35-16-23(33)29-28-17(2)18-6-8-20(26)9-7-18/h4-15H,3,16H2,1-2H3,(H,29,33).

What are the key properties of N-[1-(4-bromophenyl)ethylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[1-(4-bromophenyl)ethylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 551.47 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-bromophenyl)ethylideneamino]-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4500551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).