2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-5,7-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C21H28N6O5S — CID 135484025

IUPAC2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-5,7-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCOc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1-c1nn2c(C)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C21H28N6O5S/c1-4-32-18-6-5-16(33(30,31)26-9-7-25(8-10-26)11-12-28)13-17(18)20-23-21(29)19-14(2)22-15(3)27(19)24-20/h5-6,13,28H,4,7-12H2,1-3H3,(H,23,24,29)
InChIKeyZYCRZKBCOCXUNR-UHFFFAOYSA-N
MW476.56 g/mol
LogP0.40
Rot. Bonds7

About 2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-5,7-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-5,7-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 135484025) has the molecular formula C21H28N6O5S and a molecular weight of 476.56 g/mol. Its IUPAC name is 2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-5,7-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-5,7-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID135484025
Molecular FormulaC21H28N6O5S
Molecular Weight476.56 g/mol
Exact Mass476.18
IUPAC Name2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-5,7-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCOc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1-c1nn2c(C)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C21H28N6O5S/c1-4-32-18-6-5-16(33(30,31)26-9-7-25(8-10-26)11-12-28)13-17(18)20-23-21(29)19-14(2)22-15(3)27(19)24-20/h5-6,13,28H,4,7-12H2,1-3H3,(H,23,24,29)
InChIKeyZYCRZKBCOCXUNR-UHFFFAOYSA-N
XLogP0.40
TPSA133.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-5,7-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one with MolForge

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Related Compounds

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Desulfovardenafil
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Vardenafil Dihydrochloride
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7-Cyclopentyl-2-{2-ethoxy-5-[4-(2-hydroxy-ethyl)-piperazine-1-sulfonyl]-phenyl}-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
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Vardenafil citrate
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2-[2-ethoxy-5-[(1-imino-1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 162658107
8-[2-Ethoxy-5-(4-methyl-piperazine-1-sulfonyl)-phenyl]-1-methyl-3-propyl-3,7-dihydro-purine-2,6-dione
CID 44321229

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-5,7-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-5,7-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 135484025) is 2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-5,7-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-5,7-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-5,7-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CCOc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1-c1nn2c(C)nc(C)c2c(=O)[nH]1.
What is the InChIKey of 2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-5,7-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is ZYCRZKBCOCXUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O5S/c1-4-32-18-6-5-16(33(30,31)26-9-7-25(8-10-26)11-12-28)13-17(18)20-23-21(29)19-14(2)22-15(3)27(19)24-20/h5-6,13,28H,4,7-12H2,1-3H3,(H,23,24,29).
What are the key properties of 2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-5,7-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-5,7-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 476.56 g/mol, XLogP of 0.40, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-5,7-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 135484025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).