2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3,5-dihydroimidazo[5,1-f][1,2,4]triazin-8-ium-4-one

C23H33N6O4S+ — CID 137028735

IUPAC2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3,5-dihydroimidazo[5,1-f][1,2,4]triazin-8-ium-4-one
SMILESCCCC1=NC(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)n[n+]21
InChIInChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15-16H,5-8,11-14H2,1-4H3/p+1
InChIKeyHNGDVHJMKCSELZ-UHFFFAOYSA-O
MW489.62 g/mol
LogP1.57
Rot. Bonds8

About 2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3,5-dihydroimidazo[5,1-f][1,2,4]triazin-8-ium-4-one

2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3,5-dihydroimidazo[5,1-f][1,2,4]triazin-8-ium-4-one (PubChem CID 137028735) has the molecular formula C23H33N6O4S+ and a molecular weight of 489.62 g/mol. Its IUPAC name is 2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3,5-dihydroimidazo[5,1-f][1,2,4]triazin-8-ium-4-one.

Molecular Properties

Compound Name2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3,5-dihydroimidazo[5,1-f][1,2,4]triazin-8-ium-4-one
PubChem CID137028735
Molecular FormulaC23H33N6O4S+
Molecular Weight489.62 g/mol
Exact Mass489.23
IUPAC Name2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3,5-dihydroimidazo[5,1-f][1,2,4]triazin-8-ium-4-one
SMILESCCCC1=NC(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)n[n+]21
InChIInChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15-16H,5-8,11-14H2,1-4H3/p+1
InChIKeyHNGDVHJMKCSELZ-UHFFFAOYSA-O
XLogP1.57
TPSA111.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 172560681
5-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-1-ethyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135738539
2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one
CID 142073064
8-cyclopentyl-2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-6-ethyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one
CID 135544363
5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrobromide
CID 135545922
5-(2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135565522
ethoxy-[[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]methyl]-oxophosphanium
CID 135543114
5-[2-ethoxy-5-[4-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 169437714
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3H-quinazolin-4-one
CID 135710760
2-[2-ethoxy-5-[4-(3-fluoropropyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;hydrogen sulfate;hydron
CID 173219482
4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazine-1-carbaldehyde
CID 135444791
[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]methyl-methoxyphosphinic acid
CID 142097086

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3,5-dihydroimidazo[5,1-f][1,2,4]triazin-8-ium-4-one?
The IUPAC name of 2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3,5-dihydroimidazo[5,1-f][1,2,4]triazin-8-ium-4-one (CID 137028735) is 2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3,5-dihydroimidazo[5,1-f][1,2,4]triazin-8-ium-4-one.
What is the SMILES notation for 2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3,5-dihydroimidazo[5,1-f][1,2,4]triazin-8-ium-4-one?
The canonical SMILES for 2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3,5-dihydroimidazo[5,1-f][1,2,4]triazin-8-ium-4-one is CCCC1=NC(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)n[n+]21.
What is the InChIKey of 2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3,5-dihydroimidazo[5,1-f][1,2,4]triazin-8-ium-4-one?
The InChIKey is HNGDVHJMKCSELZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15-16H,5-8,11-14H2,1-4H3/p+1.
What are the key properties of 2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3,5-dihydroimidazo[5,1-f][1,2,4]triazin-8-ium-4-one?
2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3,5-dihydroimidazo[5,1-f][1,2,4]triazin-8-ium-4-one has a molecular weight of 489.62 g/mol, XLogP of 1.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3,5-dihydroimidazo[5,1-f][1,2,4]triazin-8-ium-4-one is sourced from PubChem (CID 137028735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).