2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide

C25H24N6O3S — CID 27339551

About 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide

2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide (PubChem CID 27339551) has the molecular formula C25H24N6O3S and a molecular weight of 488.57 g/mol. Its IUPAC name is 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide
• PubChem CID: 27339551
• Molecular Formula: C25H24N6O3S
• Molecular Weight: 488.57 g/mol
• Exact Mass: 488.16
• IUPAC Name: 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide
• SMILES: CCOc1ccc(-n2c(SCC(=O)N/N=C\C(C)=C/c3ccco3)nnc2-c2cccnc2)cc1
• InChI: InChI=1S/C25H24N6O3S/c1-3-33-21-10-8-20(9-11-21)31-24(19-6-4-12-26-16-19)29-30-25(31)35-17-23(32)28-27-15-18(2)14-22-7-5-13-34-22/h4-16H,3,17H2,1-2H3,(H,28,32)/b18-14-,27-15-
• InChIKey: PXKMYCAHOHOCCM-HGOJDOLYSA-N
• XLogP: 4.62
• TPSA: 107.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.57
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide?

The IUPAC name of 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide (CID 27339551) is 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide.

What is the SMILES notation for 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide?

The canonical SMILES for 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide is CCOc1ccc(-n2c(SCC(=O)N/N=C\C(C)=C/c3ccco3)nnc2-c2cccnc2)cc1.

What is the InChIKey of 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide?

The InChIKey is PXKMYCAHOHOCCM-HGOJDOLYSA-N. The full InChI is InChI=1S/C25H24N6O3S/c1-3-33-21-10-8-20(9-11-21)31-24(19-6-4-12-26-16-19)29-30-25(31)35-17-23(32)28-27-15-18(2)14-22-7-5-13-34-22/h4-16H,3,17H2,1-2H3,(H,28,32)/b18-14-,27-15-.

What are the key properties of 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide?

2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide has a molecular weight of 488.57 g/mol, XLogP of 4.62, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide is sourced from PubChem (CID 27339551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).