2-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C24H34N6O4S — CID 172560681

IUPAC2-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nn2c(CCC)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C24H34N6O4S/c1-5-8-21-25-17(4)22-24(31)26-23(27-30(21)22)19-16-18(9-10-20(19)34-15-6-2)35(32,33)29-13-11-28(7-3)12-14-29/h9-10,16H,5-8,11-15H2,1-4H3,(H,26,27,31)
InChIKeyCJPQNMYVGZJMTL-UHFFFAOYSA-N
MW502.64 g/mol
LogP2.46
Rot. Bonds9

About 2-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

2-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 172560681) has the molecular formula C24H34N6O4S and a molecular weight of 502.64 g/mol. Its IUPAC name is 2-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID172560681
Molecular FormulaC24H34N6O4S
Molecular Weight502.64 g/mol
Exact Mass502.24
IUPAC Name2-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nn2c(CCC)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C24H34N6O4S/c1-5-8-21-25-17(4)22-24(31)26-23(27-30(21)22)19-16-18(9-10-20(19)34-15-6-2)35(32,33)29-13-11-28(7-3)12-14-29/h9-10,16H,5-8,11-15H2,1-4H3,(H,26,27,31)
InChIKeyCJPQNMYVGZJMTL-UHFFFAOYSA-N
XLogP2.46
TPSA112.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.64
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[5-[4-(hydroxymethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135856742
2-[2-ethoxy-5-(4-methoxyiminopiperidin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135707862
2-[2-ethoxy-5-[(7-methyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)sulfonyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135981254
4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;1-methylpiperazine
CID 165009107
ethyl (E)-3-[4-[[4-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperazin-1-yl]methyl]phenyl]prop-2-enoate
CID 154402718
4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-propylbenzenesulfonamide
CID 135906898
4-ethoxy-N-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135707983
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135515575
2-[2-ethoxy-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135769448
[1-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]-3-hydroxypropan-2-yl] nitrate
CID 162711255
4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 135707895
ethane;2-(2-ethoxy-5-methylphenyl)-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 143281992

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 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) is 2-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CCCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nn2c(CCC)nc(C)c2c(=O)[nH]1.
What is the InChIKey of 2-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is CJPQNMYVGZJMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O4S/c1-5-8-21-25-17(4)22-24(31)26-23(27-30(21)22)19-16-18(9-10-20(19)34-15-6-2)35(32,33)29-13-11-28(7-3)12-14-29/h9-10,16H,5-8,11-15H2,1-4H3,(H,26,27,31).
What are the key properties of 2-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 502.64 g/mol, XLogP of 2.46, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 172560681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).