2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-methyl-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one

C22H30N6O4S — CID 135532874

IUPAC2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-methyl-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one
SMILESCCCc1nc(C)n2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
InChIInChI=1S/C22H30N6O4S/c1-5-7-18-21-24-20(25-22(29)28(21)15(3)23-18)17-14-16(8-9-19(17)32-6-2)33(30,31)27-12-10-26(4)11-13-27/h8-9,14H,5-7,10-13H2,1-4H3,(H,24,25,29)
InChIKeyIORIFVGSXLSIDK-UHFFFAOYSA-N
MW474.59 g/mol
LogP1.68
Rot. Bonds7

About 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-methyl-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one

2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-methyl-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one (PubChem CID 135532874) has the molecular formula C22H30N6O4S and a molecular weight of 474.59 g/mol. Its IUPAC name is 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-methyl-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-methyl-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one
PubChem CID135532874
Molecular FormulaC22H30N6O4S
Molecular Weight474.59 g/mol
Exact Mass474.20
IUPAC Name2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-methyl-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one
SMILESCCCc1nc(C)n2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
InChIInChI=1S/C22H30N6O4S/c1-5-7-18-21-24-20(25-22(29)28(21)15(3)23-18)17-14-16(8-9-19(17)32-6-2)33(30,31)27-12-10-26(4)11-13-27/h8-9,14H,5-7,10-13H2,1-4H3,(H,24,25,29)
InChIKeyIORIFVGSXLSIDK-UHFFFAOYSA-N
XLogP1.68
TPSA112.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-methyl-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-methyl-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-methyl-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one (CID 135532874) is 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-methyl-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-methyl-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-methyl-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one is CCCc1nc(C)n2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12.
What is the InChIKey of 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-methyl-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is IORIFVGSXLSIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O4S/c1-5-7-18-21-24-20(25-22(29)28(21)15(3)23-18)17-14-16(8-9-19(17)32-6-2)33(30,31)27-12-10-26(4)11-13-27/h8-9,14H,5-7,10-13H2,1-4H3,(H,24,25,29).
What are the key properties of 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-methyl-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one?
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-methyl-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 474.59 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-methyl-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 135532874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).