4-[3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C28H26F3N7O3S — CID 169489746

IUPAC4-[3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCCCc1nc(C)c2n1NC(c1cc(N3CC(=O)N(c4ccc(C#N)c(C(F)(F)F)c4)C3=S)ccc1OCC)NC2=O
InChIInChI=1S/C28H26F3N7O3S/c1-4-6-22-33-15(3)24-26(40)34-25(35-38(22)24)19-11-17(9-10-21(19)41-5-2)36-14-23(39)37(27(36)42)18-8-7-16(13-32)20(12-18)28(29,30)31/h7-12,25,35H,4-6,14H2,1-3H3,(H,34,40)
InChIKeyQEGNJRVRZQQHNQ-UHFFFAOYSA-N
MW597.62 g/mol
LogP4.56
Rot. Bonds7

About 4-[3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 169489746) has the molecular formula C28H26F3N7O3S and a molecular weight of 597.62 g/mol. Its IUPAC name is 4-[3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID169489746
Molecular FormulaC28H26F3N7O3S
Molecular Weight597.62 g/mol
Exact Mass597.18
IUPAC Name4-[3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCCCc1nc(C)c2n1NC(c1cc(N3CC(=O)N(c4ccc(C#N)c(C(F)(F)F)c4)C3=S)ccc1OCC)NC2=O
InChIInChI=1S/C28H26F3N7O3S/c1-4-6-22-33-15(3)24-26(40)34-25(35-38(22)24)19-11-17(9-10-21(19)41-5-2)36-14-23(39)37(27(36)42)18-8-7-16(13-32)20(12-18)28(29,30)31/h7-12,25,35H,4-6,14H2,1-3H3,(H,34,40)
InChIKeyQEGNJRVRZQQHNQ-UHFFFAOYSA-N
XLogP4.56
TPSA115.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.62
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 169489746) is 4-[3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CCCc1nc(C)c2n1NC(c1cc(N3CC(=O)N(c4ccc(C#N)c(C(F)(F)F)c4)C3=S)ccc1OCC)NC2=O.
What is the InChIKey of 4-[3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is QEGNJRVRZQQHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O3S/c1-4-6-22-33-15(3)24-26(40)34-25(35-38(22)24)19-11-17(9-10-21(19)41-5-2)36-14-23(39)37(27(36)42)18-8-7-16(13-32)20(12-18)28(29,30)31/h7-12,25,35H,4-6,14H2,1-3H3,(H,34,40).
What are the key properties of 4-[3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 597.62 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 169489746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).