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

C25H25F3N6O4S — CID 169489733

IUPACN-[4-cyano-3-(trifluoromethyl)phenyl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
SMILESCCCc1nc(C)c2n1NC(c1cc(S(=O)(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)ccc1OCC)NC2=O
InChIInChI=1S/C25H25F3N6O4S/c1-4-6-21-30-14(3)22-24(35)31-23(32-34(21)22)18-12-17(9-10-20(18)38-5-2)39(36,37)33-16-8-7-15(13-29)19(11-16)25(26,27)28/h7-12,23,32-33H,4-6H2,1-3H3,(H,31,35)
InChIKeyALLVAELOJGKCKZ-UHFFFAOYSA-N
MW562.57 g/mol
LogP4.22
Rot. Bonds8

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

N-[4-cyano-3-(trifluoromethyl)phenyl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (PubChem CID 169489733) has the molecular formula C25H25F3N6O4S and a molecular weight of 562.57 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-cyano-3-(trifluoromethyl)phenyl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
PubChem CID169489733
Molecular FormulaC25H25F3N6O4S
Molecular Weight562.57 g/mol
Exact Mass562.16
IUPAC NameN-[4-cyano-3-(trifluoromethyl)phenyl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
SMILESCCCc1nc(C)c2n1NC(c1cc(S(=O)(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)ccc1OCC)NC2=O
InChIInChI=1S/C25H25F3N6O4S/c1-4-6-21-30-14(3)22-24(35)31-23(32-34(21)22)18-12-17(9-10-20(18)38-5-2)39(36,37)33-16-8-7-15(13-29)19(11-16)25(26,27)28/h7-12,23,32-33H,4-6H2,1-3H3,(H,31,35)
InChIKeyALLVAELOJGKCKZ-UHFFFAOYSA-N
XLogP4.22
TPSA138.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.57
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?
The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (CID 169489733) is N-[4-cyano-3-(trifluoromethyl)phenyl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?
The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide is CCCc1nc(C)c2n1NC(c1cc(S(=O)(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)ccc1OCC)NC2=O.
What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?
The InChIKey is ALLVAELOJGKCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O4S/c1-4-6-21-30-14(3)22-24(35)31-23(32-34(21)22)18-12-17(9-10-20(18)38-5-2)39(36,37)33-16-8-7-15(13-29)19(11-16)25(26,27)28/h7-12,23,32-33H,4-6H2,1-3H3,(H,31,35).
What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?
N-[4-cyano-3-(trifluoromethyl)phenyl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide has a molecular weight of 562.57 g/mol, XLogP of 4.22, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-(trifluoromethyl)phenyl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide is sourced from PubChem (CID 169489733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).