ethane;2-(2-ethoxy-5-methylsulfonylphenyl)-6,8-dimethyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one

C18H24N4O4S — CID 142073052

IUPACethane;2-(2-ethoxy-5-methylsulfonylphenyl)-6,8-dimethyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one
SMILESCC.CCOc1ccc(S(C)(=O)=O)cc1-c1nc2c(C)nc(C)n2c(=O)[nH]1
InChIInChI=1S/C16H18N4O4S.C2H6/c1-5-24-13-7-6-11(25(4,22)23)8-12(13)14-18-15-9(2)17-10(3)20(15)16(21)19-14;1-2/h6-8H,5H2,1-4H3,(H,18,19,21);1-2H3
InChIKeyYHRLROCOCINMAW-UHFFFAOYSA-N
MW392.48 g/mol
LogP2.53
Rot. Bonds4

About ethane;2-(2-ethoxy-5-methylsulfonylphenyl)-6,8-dimethyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one

ethane;2-(2-ethoxy-5-methylsulfonylphenyl)-6,8-dimethyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one (PubChem CID 142073052) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is ethane;2-(2-ethoxy-5-methylsulfonylphenyl)-6,8-dimethyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Nameethane;2-(2-ethoxy-5-methylsulfonylphenyl)-6,8-dimethyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one
PubChem CID142073052
Molecular FormulaC18H24N4O4S
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC Nameethane;2-(2-ethoxy-5-methylsulfonylphenyl)-6,8-dimethyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one
SMILESCC.CCOc1ccc(S(C)(=O)=O)cc1-c1nc2c(C)nc(C)n2c(=O)[nH]1
InChIInChI=1S/C16H18N4O4S.C2H6/c1-5-24-13-7-6-11(25(4,22)23)8-12(13)14-18-15-9(2)17-10(3)20(15)16(21)19-14;1-2/h6-8H,5H2,1-4H3,(H,18,19,21);1-2H3
InChIKeyYHRLROCOCINMAW-UHFFFAOYSA-N
XLogP2.53
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-ethoxy-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]-6-methyl-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one
CID 135730253
3-(8-cyclopentyl-6-methyl-4-oxo-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)-4-ethoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 135730228
2-(2-ethoxy-5-methylsulfonylphenyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 161119515
N-benzyl-4-ethoxy-N-(2-hydroxyethyl)-3-(6-methyl-4-oxo-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)benzenesulfonamide
CID 135730274
3-(8-cyclopentyl-6-methyl-4-oxo-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)-4-ethoxy-N-[3-(hydroxymethyl)phenyl]benzenesulfonamide
CID 135730236
N-[2-[1,4-dihydropyrimidin-2-yl(ethyl)amino]ethyl]-4-ethoxy-3-(8-ethyl-6-methyl-4-oxo-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)-N-methylbenzenesulfonamide
CID 142073047
8-cyclopentyl-2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-6-ethyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one
CID 135544363
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
N-[2-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)ethyl]-4-ethoxy-3-(6-methyl-4-oxo-8-propyl-3H-pyrrolo[1,2-a][1,3,5]triazin-2-yl)benzenesulfonamide
CID 135730271
butane;N,N-dimethylformamide;2-(2-ethoxy-5-methylsulfonylphenyl)-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-methylpropane
CID 143282000
2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one
CID 142073064
8-cyclopentyl-2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-6-ethyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one;8-cyclopentyl-2-[2-ethoxy-5-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-6-ethyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one;8-cyclopentyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-ethyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one;2-[2-ethoxy-5-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-6-methyl-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one
CID 157279735

Frequently Asked Questions

What is the IUPAC name of ethane;2-(2-ethoxy-5-methylsulfonylphenyl)-6,8-dimethyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of ethane;2-(2-ethoxy-5-methylsulfonylphenyl)-6,8-dimethyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one (CID 142073052) is ethane;2-(2-ethoxy-5-methylsulfonylphenyl)-6,8-dimethyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for ethane;2-(2-ethoxy-5-methylsulfonylphenyl)-6,8-dimethyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for ethane;2-(2-ethoxy-5-methylsulfonylphenyl)-6,8-dimethyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one is CC.CCOc1ccc(S(C)(=O)=O)cc1-c1nc2c(C)nc(C)n2c(=O)[nH]1.
What is the InChIKey of ethane;2-(2-ethoxy-5-methylsulfonylphenyl)-6,8-dimethyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is YHRLROCOCINMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S.C2H6/c1-5-24-13-7-6-11(25(4,22)23)8-12(13)14-18-15-9(2)17-10(3)20(15)16(21)19-14;1-2/h6-8H,5H2,1-4H3,(H,18,19,21);1-2H3.
What are the key properties of ethane;2-(2-ethoxy-5-methylsulfonylphenyl)-6,8-dimethyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one?
ethane;2-(2-ethoxy-5-methylsulfonylphenyl)-6,8-dimethyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 392.48 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(2-ethoxy-5-methylsulfonylphenyl)-6,8-dimethyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 142073052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).