2-[[4-[2-[5-[5-(diethylamino)-1H-pyridin-2-ylidene]-4-ethyl-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-1-yl]ethyl]-5-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C41H46F3N11O3S2 — CID 162602153

About 2-[[4-[2-[5-[5-(diethylamino)-1H-pyridin-2-ylidene]-4-ethyl-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-1-yl]ethyl]-5-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

2-[[4-[2-[5-[5-(diethylamino)-1H-pyridin-2-ylidene]-4-ethyl-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-1-yl]ethyl]-5-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 162602153) has the molecular formula C41H46F3N11O3S2 and a molecular weight of 862.02 g/mol. Its IUPAC name is 2-[[4-[2-[5-[5-(diethylamino)-1H-pyridin-2-ylidene]-4-ethyl-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-1-yl]ethyl]-5-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[[4-[2-[5-[5-(diethylamino)-1H-pyridin-2-ylidene]-4-ethyl-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-1-yl]ethyl]-5-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
• PubChem CID: 162602153
• Molecular Formula: C41H46F3N11O3S2
• Molecular Weight: 862.02 g/mol
• Exact Mass: 861.32
• IUPAC Name: 2-[[4-[2-[5-[5-(diethylamino)-1H-pyridin-2-ylidene]-4-ethyl-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-1-yl]ethyl]-5-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
• SMILES: CCc1ccc(NC(=O)CSC2=NN(CCn3c(SCC(=O)Nc4ccccc4)nnc3-c3ccc(OC(F)(F)F)cn3)C(=C3C=CC(N(CC)CC)=CN3)N2CC)cc1
• InChI: InChI=1S/C41H46F3N11O3S2/c1-5-28-14-16-30(17-15-28)48-36(57)27-60-40-51-55(38(53(40)8-4)34-20-18-31(24-45-34)52(6-2)7-3)23-22-54-37(33-21-19-32(25-46-33)58-41(42,43)44)49-50-39(54)59-26-35(56)47-29-12-10-9-11-13-29/h9-21,24-25,45H,5-8,22-23,26-27H2,1-4H3,(H,47,56)(H,48,57)
• InChIKey: YHAXJHFDUNAVIX-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 145.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.02
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[5-[5-(diethylamino)-1H-pyridin-2-ylidene]-4-ethyl-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-1-yl]ethyl]-5-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?

The IUPAC name of 2-[[4-[2-[5-[5-(diethylamino)-1H-pyridin-2-ylidene]-4-ethyl-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-1-yl]ethyl]-5-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 162602153) is 2-[[4-[2-[5-[5-(diethylamino)-1H-pyridin-2-ylidene]-4-ethyl-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-1-yl]ethyl]-5-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

What is the SMILES notation for 2-[[4-[2-[5-[5-(diethylamino)-1H-pyridin-2-ylidene]-4-ethyl-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-1-yl]ethyl]-5-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?

The canonical SMILES for 2-[[4-[2-[5-[5-(diethylamino)-1H-pyridin-2-ylidene]-4-ethyl-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-1-yl]ethyl]-5-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is CCc1ccc(NC(=O)CSC2=NN(CCn3c(SCC(=O)Nc4ccccc4)nnc3-c3ccc(OC(F)(F)F)cn3)C(=C3C=CC(N(CC)CC)=CN3)N2CC)cc1.

What is the InChIKey of 2-[[4-[2-[5-[5-(diethylamino)-1H-pyridin-2-ylidene]-4-ethyl-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-1-yl]ethyl]-5-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?

The InChIKey is YHAXJHFDUNAVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46F3N11O3S2/c1-5-28-14-16-30(17-15-28)48-36(57)27-60-40-51-55(38(53(40)8-4)34-20-18-31(24-45-34)52(6-2)7-3)23-22-54-37(33-21-19-32(25-46-33)58-41(42,43)44)49-50-39(54)59-26-35(56)47-29-12-10-9-11-13-29/h9-21,24-25,45H,5-8,22-23,26-27H2,1-4H3,(H,47,56)(H,48,57).

What are the key properties of 2-[[4-[2-[5-[5-(diethylamino)-1H-pyridin-2-ylidene]-4-ethyl-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-1-yl]ethyl]-5-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?

2-[[4-[2-[5-[5-(diethylamino)-1H-pyridin-2-ylidene]-4-ethyl-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-1-yl]ethyl]-5-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 862.02 g/mol, XLogP of 7.32, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[5-[5-(diethylamino)-1H-pyridin-2-ylidene]-4-ethyl-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-1-yl]ethyl]-5-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 162602153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).