ethyl 3-[2-[2-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-2-oxoethyl]-5-oxo-3-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazin-6-yl]propanoate

C36H41F3N6O4S — CID 11411471

About ethyl 3-[2-[2-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-2-oxoethyl]-5-oxo-3-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazin-6-yl]propanoate

ethyl 3-[2-[2-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-2-oxoethyl]-5-oxo-3-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazin-6-yl]propanoate (PubChem CID 11411471) has the molecular formula C36H41F3N6O4S and a molecular weight of 710.82 g/mol. Its IUPAC name is ethyl 3-[2-[2-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-2-oxoethyl]-5-oxo-3-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazin-6-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[2-[2-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-2-oxoethyl]-5-oxo-3-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazin-6-yl]propanoate
• PubChem CID: 11411471
• Molecular Formula: C36H41F3N6O4S
• Molecular Weight: 710.82 g/mol
• Exact Mass: 710.29
• IUPAC Name: ethyl 3-[2-[2-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-2-oxoethyl]-5-oxo-3-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazin-6-yl]propanoate
• SMILES: CCOC(=O)CCc1nn(CC(=O)N(CCN(CC)CC)Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c(SCc2ccccn2)nc1=O
• InChI: InChI=1S/C36H41F3N6O4S/c1-4-43(5-2)21-22-44(23-26-10-12-27(13-11-26)28-14-16-29(17-15-28)36(37,38)39)32(46)24-45-35(50-25-30-9-7-8-20-40-30)41-34(48)31(42-45)18-19-33(47)49-6-3/h7-17,20H,4-6,18-19,21-25H2,1-3H3
• InChIKey: DYVRWALCOQSZOZ-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 110.52 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.82
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[2-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-2-oxoethyl]-5-oxo-3-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazin-6-yl]propanoate?

The IUPAC name of ethyl 3-[2-[2-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-2-oxoethyl]-5-oxo-3-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazin-6-yl]propanoate (CID 11411471) is ethyl 3-[2-[2-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-2-oxoethyl]-5-oxo-3-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazin-6-yl]propanoate.

What is the SMILES notation for ethyl 3-[2-[2-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-2-oxoethyl]-5-oxo-3-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazin-6-yl]propanoate?

The canonical SMILES for ethyl 3-[2-[2-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-2-oxoethyl]-5-oxo-3-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazin-6-yl]propanoate is CCOC(=O)CCc1nn(CC(=O)N(CCN(CC)CC)Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c(SCc2ccccn2)nc1=O.

What is the InChIKey of ethyl 3-[2-[2-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-2-oxoethyl]-5-oxo-3-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazin-6-yl]propanoate?

The InChIKey is DYVRWALCOQSZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F3N6O4S/c1-4-43(5-2)21-22-44(23-26-10-12-27(13-11-26)28-14-16-29(17-15-28)36(37,38)39)32(46)24-45-35(50-25-30-9-7-8-20-40-30)41-34(48)31(42-45)18-19-33(47)49-6-3/h7-17,20H,4-6,18-19,21-25H2,1-3H3.

What are the key properties of ethyl 3-[2-[2-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-2-oxoethyl]-5-oxo-3-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazin-6-yl]propanoate?

ethyl 3-[2-[2-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-2-oxoethyl]-5-oxo-3-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazin-6-yl]propanoate has a molecular weight of 710.82 g/mol, XLogP of 5.88, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-[2-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-2-oxoethyl]-5-oxo-3-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazin-6-yl]propanoate is sourced from PubChem (CID 11411471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).