4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one

C25H24N4O2S — CID 2084517

About 4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one

4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one (PubChem CID 2084517) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is 4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one.

Molecular Properties

• Compound Name: 4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one
• PubChem CID: 2084517
• Molecular Formula: C25H24N4O2S
• Molecular Weight: 444.56 g/mol
• Exact Mass: 444.16
• IUPAC Name: 4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one
• SMILES: CCOc1ccc(-n2c(SCCCC(=O)c3ccccc3)nnc2-c2cccnc2)cc1
• InChI: InChI=1S/C25H24N4O2S/c1-2-31-22-14-12-21(13-15-22)29-24(20-10-6-16-26-18-20)27-28-25(29)32-17-7-11-23(30)19-8-4-3-5-9-19/h3-6,8-10,12-16,18H,2,7,11,17H2,1H3
• InChIKey: VEDZJECAZOAMHO-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 69.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.56
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one?

The IUPAC name of 4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one (CID 2084517) is 4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one.

What is the SMILES notation for 4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one?

The canonical SMILES for 4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one is CCOc1ccc(-n2c(SCCCC(=O)c3ccccc3)nnc2-c2cccnc2)cc1.

What is the InChIKey of 4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one?

The InChIKey is VEDZJECAZOAMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-2-31-22-14-12-21(13-15-22)29-24(20-10-6-16-26-18-20)27-28-25(29)32-17-7-11-23(30)19-8-4-3-5-9-19/h3-6,8-10,12-16,18H,2,7,11,17H2,1H3.

What are the key properties of 4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one?

4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one has a molecular weight of 444.56 g/mol, XLogP of 5.48, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one is sourced from PubChem (CID 2084517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).