3-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide

C20H24N4O3S2 — CID 24572738

IUPAC3-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2nnc(SCC(=O)c3ccc(C)c(C)c3)n2c1
InChIInChI=1S/C20H24N4O3S2/c1-5-23(6-2)29(26,27)17-9-10-19-21-22-20(24(19)12-17)28-13-18(25)16-8-7-14(3)15(4)11-16/h7-12H,5-6,13H2,1-4H3
InChIKeyMUZSJLYKFGLUTC-UHFFFAOYSA-N
MW432.57 g/mol
LogP3.35
Rot. Bonds8

About 3-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide

3-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide (PubChem CID 24572738) has the molecular formula C20H24N4O3S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 3-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide.

Molecular Properties

Compound Name3-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
PubChem CID24572738
Molecular FormulaC20H24N4O3S2
Molecular Weight432.57 g/mol
Exact Mass432.13
IUPAC Name3-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2nnc(SCC(=O)c3ccc(C)c(C)c3)n2c1
InChIInChI=1S/C20H24N4O3S2/c1-5-23(6-2)29(26,27)17-9-10-19-21-22-20(24(19)12-17)28-13-18(25)16-8-7-14(3)15(4)11-16/h7-12H,5-6,13H2,1-4H3
InChIKeyMUZSJLYKFGLUTC-UHFFFAOYSA-N
XLogP3.35
TPSA84.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-diethyl-3-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
CID 24572744
2-[[6-(diethylsulfamoyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide
CID 24572680
2-[[6-(dimethylsulfamoyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N,N-diethylacetamide
CID 75468155
N-(5-chloro-2-methylphenyl)-2-[[6-(diethylsulfamoyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanamide
CID 24572720
3-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
CID 24572638
1-(3,4-dimethylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 1147151
3-[(1R)-1-cyanoethyl]sulfanyl-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
CID 40810966
N,N-diethyl-3-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
CID 55541693
3-(3,3-dimethyl-2-oxobutyl)sulfanyl-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
CID 75468140
N,N-diethyl-3-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
CID 24669216
3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
CID 24630196
2-[[6-(dimethylsulfamoyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-ethyl-N-phenylacetamide
CID 75468154

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
The IUPAC name of 3-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide (CID 24572738) is 3-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide.
What is the SMILES notation for 3-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
The canonical SMILES for 3-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2nnc(SCC(=O)c3ccc(C)c(C)c3)n2c1.
What is the InChIKey of 3-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
The InChIKey is MUZSJLYKFGLUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S2/c1-5-23(6-2)29(26,27)17-9-10-19-21-22-20(24(19)12-17)28-13-18(25)16-8-7-14(3)15(4)11-16/h7-12H,5-6,13H2,1-4H3.
What are the key properties of 3-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
3-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide has a molecular weight of 432.57 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide is sourced from PubChem (CID 24572738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).