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

C19H23N5O5S — CID 135444735

IUPAC2-[2-ethoxy-5-(3-hydroxypyrrolidin-1-yl)sulfonylphenyl]-5,7-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCOc1ccc(S(=O)(=O)N2CCC(O)C2)cc1-c1nn2c(C)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C19H23N5O5S/c1-4-29-16-6-5-14(30(27,28)23-8-7-13(25)10-23)9-15(16)18-21-19(26)17-11(2)20-12(3)24(17)22-18/h5-6,9,13,25H,4,7-8,10H2,1-3H3,(H,21,22,26)
InChIKeyYBYSAURRFYGCPI-UHFFFAOYSA-N
MW433.49 g/mol
LogP0.86
Rot. Bonds5

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

2-[2-ethoxy-5-(3-hydroxypyrrolidin-1-yl)sulfonylphenyl]-5,7-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 135444735) has the molecular formula C19H23N5O5S and a molecular weight of 433.49 g/mol. Its IUPAC name is 2-[2-ethoxy-5-(3-hydroxypyrrolidin-1-yl)sulfonylphenyl]-5,7-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[2-ethoxy-5-(3-hydroxypyrrolidin-1-yl)sulfonylphenyl]-5,7-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID135444735
Molecular FormulaC19H23N5O5S
Molecular Weight433.49 g/mol
Exact Mass433.14
IUPAC Name2-[2-ethoxy-5-(3-hydroxypyrrolidin-1-yl)sulfonylphenyl]-5,7-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCOc1ccc(S(=O)(=O)N2CCC(O)C2)cc1-c1nn2c(C)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C19H23N5O5S/c1-4-29-16-6-5-14(30(27,28)23-8-7-13(25)10-23)9-15(16)18-21-19(26)17-11(2)20-12(3)24(17)22-18/h5-6,9,13,25H,4,7-8,10H2,1-3H3,(H,21,22,26)
InChIKeyYBYSAURRFYGCPI-UHFFFAOYSA-N
XLogP0.86
TPSA129.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-hydroxypiperidin-1-yl)sulfonylphenyl]-5-methyl-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135552965
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
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
2-[5-(4-benzoylpiperidin-1-yl)sulfonyl-2-ethoxyphenyl]-5-methyl-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135769490
3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-(1-hydroxypentan-2-yl)benzenesulfonamide
CID 135769563
2-(2-ethoxy-5-morpholin-4-ylsulfonylphenyl)-5-methyl-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135769472
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-[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
7-cyclopentyl-2-[2-ethoxy-5-[4-(2-oxoethenyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 139916567
2-[5-(4-cyclopentylpiperazin-1-yl)sulfonyl-2-ethoxyphenyl]-5-methyl-7-nonan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135769496
[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

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-5-(3-hydroxypyrrolidin-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-(3-hydroxypyrrolidin-1-yl)sulfonylphenyl]-5,7-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 135444735) is 2-[2-ethoxy-5-(3-hydroxypyrrolidin-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-(3-hydroxypyrrolidin-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-(3-hydroxypyrrolidin-1-yl)sulfonylphenyl]-5,7-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CCOc1ccc(S(=O)(=O)N2CCC(O)C2)cc1-c1nn2c(C)nc(C)c2c(=O)[nH]1.
What is the InChIKey of 2-[2-ethoxy-5-(3-hydroxypyrrolidin-1-yl)sulfonylphenyl]-5,7-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is YBYSAURRFYGCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O5S/c1-4-29-16-6-5-14(30(27,28)23-8-7-13(25)10-23)9-15(16)18-21-19(26)17-11(2)20-12(3)24(17)22-18/h5-6,9,13,25H,4,7-8,10H2,1-3H3,(H,21,22,26).
What are the key properties of 2-[2-ethoxy-5-(3-hydroxypyrrolidin-1-yl)sulfonylphenyl]-5,7-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-[2-ethoxy-5-(3-hydroxypyrrolidin-1-yl)sulfonylphenyl]-5,7-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 433.49 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-5-(3-hydroxypyrrolidin-1-yl)sulfonylphenyl]-5,7-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 135444735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).