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

C28H32F3N5O4S — CID 135537008

IUPAC4-ethoxy-N-ethyl-3-(5-methyl-4-oxo-7-pentyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCCCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N(CC)c4cccc(C(F)(F)F)c4)ccc3OCC)nn12
InChIInChI=1S/C28H32F3N5O4S/c1-5-8-9-13-24-32-18(4)25-27(37)33-26(34-36(24)25)22-17-21(14-15-23(22)40-7-3)41(38,39)35(6-2)20-12-10-11-19(16-20)28(29,30)31/h10-12,14-17H,5-9,13H2,1-4H3,(H,33,34,37)
InChIKeyDJUYVPMMCCAEGV-UHFFFAOYSA-N
MW591.66 g/mol
LogP5.76
Rot. Bonds11

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

4-ethoxy-N-ethyl-3-(5-methyl-4-oxo-7-pentyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 135537008) has the molecular formula C28H32F3N5O4S and a molecular weight of 591.66 g/mol. Its IUPAC name is 4-ethoxy-N-ethyl-3-(5-methyl-4-oxo-7-pentyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-N-ethyl-3-(5-methyl-4-oxo-7-pentyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID135537008
Molecular FormulaC28H32F3N5O4S
Molecular Weight591.66 g/mol
Exact Mass591.21
IUPAC Name4-ethoxy-N-ethyl-3-(5-methyl-4-oxo-7-pentyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCCCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N(CC)c4cccc(C(F)(F)F)c4)ccc3OCC)nn12
InChIInChI=1S/C28H32F3N5O4S/c1-5-8-9-13-24-32-18(4)25-27(37)33-26(34-36(24)25)22-17-21(14-15-23(22)40-7-3)41(38,39)35(6-2)20-12-10-11-19(16-20)28(29,30)31/h10-12,14-17H,5-9,13H2,1-4H3,(H,33,34,37)
InChIKeyDJUYVPMMCCAEGV-UHFFFAOYSA-N
XLogP5.76
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.66
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-ethyl-3-(5-methyl-4-oxo-7-pentyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-ethoxy-N-ethyl-3-(5-methyl-4-oxo-7-pentyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide (CID 135537008) is 4-ethoxy-N-ethyl-3-(5-methyl-4-oxo-7-pentyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-N-ethyl-3-(5-methyl-4-oxo-7-pentyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-ethoxy-N-ethyl-3-(5-methyl-4-oxo-7-pentyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide is CCCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N(CC)c4cccc(C(F)(F)F)c4)ccc3OCC)nn12.
What is the InChIKey of 4-ethoxy-N-ethyl-3-(5-methyl-4-oxo-7-pentyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is DJUYVPMMCCAEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O4S/c1-5-8-9-13-24-32-18(4)25-27(37)33-26(34-36(24)25)22-17-21(14-15-23(22)40-7-3)41(38,39)35(6-2)20-12-10-11-19(16-20)28(29,30)31/h10-12,14-17H,5-9,13H2,1-4H3,(H,33,34,37).
What are the key properties of 4-ethoxy-N-ethyl-3-(5-methyl-4-oxo-7-pentyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
4-ethoxy-N-ethyl-3-(5-methyl-4-oxo-7-pentyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 591.66 g/mol, XLogP of 5.76, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-ethyl-3-(5-methyl-4-oxo-7-pentyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 135537008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).