3-[7-(2-ethylheptyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]-4-propoxybenzenesulfonyl chloride

C24H33ClN4O4S — CID 135552967

IUPAC3-[7-(2-ethylheptyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]-4-propoxybenzenesulfonyl chloride
SMILESCCCCCC(CC)Cc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Cl)ccc3OCCC)nn12
InChIInChI=1S/C24H33ClN4O4S/c1-5-8-9-10-17(7-3)14-21-26-16(4)22-24(30)27-23(28-29(21)22)19-15-18(34(25,31)32)11-12-20(19)33-13-6-2/h11-12,15,17H,5-10,13-14H2,1-4H3,(H,27,28,30)
InChIKeyHDMIFAMWGNGBJW-UHFFFAOYSA-N
MW509.07 g/mol
LogP5.26
Rot. Bonds12

About 3-[7-(2-ethylheptyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]-4-propoxybenzenesulfonyl chloride

3-[7-(2-ethylheptyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]-4-propoxybenzenesulfonyl chloride (PubChem CID 135552967) has the molecular formula C24H33ClN4O4S and a molecular weight of 509.07 g/mol. Its IUPAC name is 3-[7-(2-ethylheptyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]-4-propoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name3-[7-(2-ethylheptyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]-4-propoxybenzenesulfonyl chloride
PubChem CID135552967
Molecular FormulaC24H33ClN4O4S
Molecular Weight509.07 g/mol
Exact Mass508.19
IUPAC Name3-[7-(2-ethylheptyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]-4-propoxybenzenesulfonyl chloride
SMILESCCCCCC(CC)Cc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Cl)ccc3OCCC)nn12
InChIInChI=1S/C24H33ClN4O4S/c1-5-8-9-10-17(7-3)14-21-26-16(4)22-24(30)27-23(28-29(21)22)19-15-18(34(25,31)32)11-12-20(19)33-13-6-2/h11-12,15,17H,5-10,13-14H2,1-4H3,(H,27,28,30)
InChIKeyHDMIFAMWGNGBJW-UHFFFAOYSA-N
XLogP5.26
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.07
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-sulfinatoazaniumyl]-2-propoxyphenyl]-7-(2-ethylheptyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine
CID 136657044
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
N-(4-chlorophenyl)-4-ethoxy-3-(7-hexyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135769931
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
N-(3,5-dichlorophenyl)-4-ethoxy-3-(7-heptyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135769906
4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;1-methylpiperazine
CID 165009107
4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-propylbenzenesulfonamide
CID 135906898
4-ethoxy-N-(2-hydroxy-1-phenylethyl)-3-(5-methyl-4-oxo-7-pentyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135769753
N-[4-(dimethylamino)phenyl]-4-ethoxy-3-(5-methyl-4-oxo-7-pentyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135769938
4-ethoxy-3-(7-hexyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2-hydroxy-1-phenylethyl)benzenesulfonamide
CID 135769718
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
4-ethoxy-3-(7-hexyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[(4-hydroxyphenyl)methyl]benzenesulfonamide
CID 135769739

Frequently Asked Questions

What is the IUPAC name of 3-[7-(2-ethylheptyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]-4-propoxybenzenesulfonyl chloride?
The IUPAC name of 3-[7-(2-ethylheptyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]-4-propoxybenzenesulfonyl chloride (CID 135552967) is 3-[7-(2-ethylheptyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]-4-propoxybenzenesulfonyl chloride.
What is the SMILES notation for 3-[7-(2-ethylheptyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]-4-propoxybenzenesulfonyl chloride?
The canonical SMILES for 3-[7-(2-ethylheptyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]-4-propoxybenzenesulfonyl chloride is CCCCCC(CC)Cc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Cl)ccc3OCCC)nn12.
What is the InChIKey of 3-[7-(2-ethylheptyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]-4-propoxybenzenesulfonyl chloride?
The InChIKey is HDMIFAMWGNGBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN4O4S/c1-5-8-9-10-17(7-3)14-21-26-16(4)22-24(30)27-23(28-29(21)22)19-15-18(34(25,31)32)11-12-20(19)33-13-6-2/h11-12,15,17H,5-10,13-14H2,1-4H3,(H,27,28,30).
What are the key properties of 3-[7-(2-ethylheptyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]-4-propoxybenzenesulfonyl chloride?
3-[7-(2-ethylheptyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]-4-propoxybenzenesulfonyl chloride has a molecular weight of 509.07 g/mol, XLogP of 5.26, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(2-ethylheptyl)-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]-4-propoxybenzenesulfonyl chloride is sourced from PubChem (CID 135552967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).