2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C25H34N4O5S — CID 175704232

IUPAC2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCCc1cc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(CCO)CC4)ccc3OCC)nn12
InChIInChI=1S/C25H34N4O5S/c1-4-6-19-15-17(3)23-25(31)26-24(27-29(19)23)21-16-20(7-8-22(21)34-5-2)35(32,33)28-12-9-18(10-13-28)11-14-30/h7-8,15-16,18,30H,4-6,9-14H2,1-3H3,(H,26,27,31)
InChIKeySIQVTCLQPWHNGY-UHFFFAOYSA-N
MW502.64 g/mol
LogP3.13
Rot. Bonds9

About 2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 175704232) has the molecular formula C25H34N4O5S and a molecular weight of 502.64 g/mol. Its IUPAC name is 2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID175704232
Molecular FormulaC25H34N4O5S
Molecular Weight502.64 g/mol
Exact Mass502.22
IUPAC Name2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCCc1cc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(CCO)CC4)ccc3OCC)nn12
InChIInChI=1S/C25H34N4O5S/c1-4-6-19-15-17(3)23-25(31)26-24(27-29(19)23)21-16-20(7-8-22(21)34-5-2)35(32,33)28-12-9-18(10-13-28)11-14-30/h7-8,15-16,18,30H,4-6,9-14H2,1-3H3,(H,26,27,31)
InChIKeySIQVTCLQPWHNGY-UHFFFAOYSA-N
XLogP3.13
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.64
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
[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
2-[2-ethoxy-5-(3-hydroxypyrrolidin-1-yl)sulfonylphenyl]-5,7-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135444735
2-[2-ethoxy-5-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-5-methyl-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135552965
2-[2-ethoxy-5-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]-5-ethyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135707868
5-[2-ethoxy-5-[4-(1,3,5-trihydroxypentan-3-yl)piperidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 146634983
6-acetyl-5-ethyl-2-[5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 146655119
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-[5-[4-(diethoxyphosphorylmethyl)piperidin-1-yl]sulfonyl-2-ethoxyphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135769502
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
ethyl 4-[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]sulfonylpiperazine-1-carboxylate
CID 135769850

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 175704232) is 2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is CCCc1cc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(CCO)CC4)ccc3OCC)nn12.
What is the InChIKey of 2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is SIQVTCLQPWHNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O5S/c1-4-6-19-15-17(3)23-25(31)26-24(27-29(19)23)21-16-20(7-8-22(21)34-5-2)35(32,33)28-12-9-18(10-13-28)11-14-30/h7-8,15-16,18,30H,4-6,9-14H2,1-3H3,(H,26,27,31).
What are the key properties of 2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 502.64 g/mol, XLogP of 3.13, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 175704232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).