2-(2-butoxy-5-methylsulfonylphenyl)-7-ethyl-5-prop-2-enyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C21H26N4O4S — CID 135433140

IUPAC2-(2-butoxy-5-methylsulfonylphenyl)-7-ethyl-5-prop-2-enyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESC=CCc1nc(CC)n2nc(-c3cc(S(C)(=O)=O)ccc3OCCCC)[nH]c(=O)c12
InChIInChI=1S/C21H26N4O4S/c1-5-8-12-29-17-11-10-14(30(4,27)28)13-15(17)20-23-21(26)19-16(9-6-2)22-18(7-3)25(19)24-20/h6,10-11,13H,2,5,7-9,12H2,1,3-4H3,(H,23,24,26)
InChIKeyWOMAWMQHDOEHAU-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.96
Rot. Bonds9

About 2-(2-butoxy-5-methylsulfonylphenyl)-7-ethyl-5-prop-2-enyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

2-(2-butoxy-5-methylsulfonylphenyl)-7-ethyl-5-prop-2-enyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 135433140) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is 2-(2-butoxy-5-methylsulfonylphenyl)-7-ethyl-5-prop-2-enyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-(2-butoxy-5-methylsulfonylphenyl)-7-ethyl-5-prop-2-enyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID135433140
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Name2-(2-butoxy-5-methylsulfonylphenyl)-7-ethyl-5-prop-2-enyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESC=CCc1nc(CC)n2nc(-c3cc(S(C)(=O)=O)ccc3OCCCC)[nH]c(=O)c12
InChIInChI=1S/C21H26N4O4S/c1-5-8-12-29-17-11-10-14(30(4,27)28)13-15(17)20-23-21(26)19-16(9-6-2)22-18(7-3)25(19)24-20/h6,10-11,13H,2,5,7-9,12H2,1,3-4H3,(H,23,24,26)
InChIKeyWOMAWMQHDOEHAU-UHFFFAOYSA-N
XLogP2.96
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[3-(dimethylamino)propyl]-4-ethoxy-3-(5-ethyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2-hydroxyethyl)benzenesulfonamide
CID 135708051
N-[2-(dimethylamino)ethyl]-4-ethoxy-N-ethyl-3-(5-ethyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135708036
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
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
N-[2-(diethylamino)ethyl]-4-ethoxy-3-(5-ethyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-phenylbenzenesulfonamide
CID 135708028
3-[7-(2-ethylheptyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]-4-propoxybenzenesulfonyl chloride
CID 135552967
2-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 172560681
4-ethoxy-3-(5-ethyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]benzenesulfonamide
CID 135707886
5-(2-butoxy-5-methylsulfonylphenyl)-2-(2-morpholin-4-ylethyl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 142170296
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
5-(2-butoxy-5-methylsulfonylphenyl)-3-butyl-2-[1-(propan-2-ylamino)propan-2-yl]-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 142170300
3-ethyl-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-5-(5-methylsulfonyl-2-propoxyphenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135532871

Frequently Asked Questions

What is the IUPAC name of 2-(2-butoxy-5-methylsulfonylphenyl)-7-ethyl-5-prop-2-enyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-(2-butoxy-5-methylsulfonylphenyl)-7-ethyl-5-prop-2-enyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 135433140) is 2-(2-butoxy-5-methylsulfonylphenyl)-7-ethyl-5-prop-2-enyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-(2-butoxy-5-methylsulfonylphenyl)-7-ethyl-5-prop-2-enyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-(2-butoxy-5-methylsulfonylphenyl)-7-ethyl-5-prop-2-enyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is C=CCc1nc(CC)n2nc(-c3cc(S(C)(=O)=O)ccc3OCCCC)[nH]c(=O)c12.
What is the InChIKey of 2-(2-butoxy-5-methylsulfonylphenyl)-7-ethyl-5-prop-2-enyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is WOMAWMQHDOEHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-5-8-12-29-17-11-10-14(30(4,27)28)13-15(17)20-23-21(26)19-16(9-6-2)22-18(7-3)25(19)24-20/h6,10-11,13H,2,5,7-9,12H2,1,3-4H3,(H,23,24,26).
What are the key properties of 2-(2-butoxy-5-methylsulfonylphenyl)-7-ethyl-5-prop-2-enyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-(2-butoxy-5-methylsulfonylphenyl)-7-ethyl-5-prop-2-enyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 430.53 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butoxy-5-methylsulfonylphenyl)-7-ethyl-5-prop-2-enyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 135433140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).