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

C21H26N6O5S — CID 135565824

IUPAC2-[2-ethoxy-5-(3-oxopiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCNC(=O)C4)ccc3OCC)nn12
InChIInChI=1S/C21H26N6O5S/c1-4-6-17-23-13(3)19-21(29)24-20(25-27(17)19)15-11-14(7-8-16(15)32-5-2)33(30,31)26-10-9-22-18(28)12-26/h7-8,11H,4-6,9-10,12H2,1-3H3,(H,22,28)(H,24,25,29)
InChIKeyYADSUUGYWVEDTR-UHFFFAOYSA-N
MW474.54 g/mol
LogP0.86
Rot. Bonds7

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

2-[2-ethoxy-5-(3-oxopiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 135565824) has the molecular formula C21H26N6O5S and a molecular weight of 474.54 g/mol. Its IUPAC name is 2-[2-ethoxy-5-(3-oxopiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[2-ethoxy-5-(3-oxopiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID135565824
Molecular FormulaC21H26N6O5S
Molecular Weight474.54 g/mol
Exact Mass474.17
IUPAC Name2-[2-ethoxy-5-(3-oxopiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCNC(=O)C4)ccc3OCC)nn12
InChIInChI=1S/C21H26N6O5S/c1-4-6-17-23-13(3)19-21(29)24-20(25-27(17)19)15-11-14(7-8-16(15)32-5-2)33(30,31)26-10-9-22-18(28)12-26/h7-8,11H,4-6,9-10,12H2,1-3H3,(H,22,28)(H,24,25,29)
InChIKeyYADSUUGYWVEDTR-UHFFFAOYSA-N
XLogP0.86
TPSA138.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-5-(3-oxopiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[2-ethoxy-5-(3-oxopiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 135565824) is 2-[2-ethoxy-5-(3-oxopiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[2-ethoxy-5-(3-oxopiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[2-ethoxy-5-(3-oxopiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCNC(=O)C4)ccc3OCC)nn12.
What is the InChIKey of 2-[2-ethoxy-5-(3-oxopiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is YADSUUGYWVEDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O5S/c1-4-6-17-23-13(3)19-21(29)24-20(25-27(17)19)15-11-14(7-8-16(15)32-5-2)33(30,31)26-10-9-22-18(28)12-26/h7-8,11H,4-6,9-10,12H2,1-3H3,(H,22,28)(H,24,25,29).
What are the key properties of 2-[2-ethoxy-5-(3-oxopiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-[2-ethoxy-5-(3-oxopiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 474.54 g/mol, XLogP of 0.86, 7 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-oxopiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 135565824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).