3-[1-(2,4-difluorophenyl)ethylsulfanyl]-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide

C18H20F2N4O2S2 — CID 55989065

IUPAC3-[1-(2,4-difluorophenyl)ethylsulfanyl]-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2nnc(SC(C)c3ccc(F)cc3F)n2c1
InChIInChI=1S/C18H20F2N4O2S2/c1-4-23(5-2)28(25,26)14-7-9-17-21-22-18(24(17)11-14)27-12(3)15-8-6-13(19)10-16(15)20/h6-12H,4-5H2,1-3H3
InChIKeyIEPCCUKGWWSDNI-UHFFFAOYSA-N
MW426.51 g/mol
LogP3.89
Rot. Bonds7

About 3-[1-(2,4-difluorophenyl)ethylsulfanyl]-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide

3-[1-(2,4-difluorophenyl)ethylsulfanyl]-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide (PubChem CID 55989065) has the molecular formula C18H20F2N4O2S2 and a molecular weight of 426.51 g/mol. Its IUPAC name is 3-[1-(2,4-difluorophenyl)ethylsulfanyl]-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide.

Molecular Properties

Compound Name3-[1-(2,4-difluorophenyl)ethylsulfanyl]-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
PubChem CID55989065
Molecular FormulaC18H20F2N4O2S2
Molecular Weight426.51 g/mol
Exact Mass426.10
IUPAC Name3-[1-(2,4-difluorophenyl)ethylsulfanyl]-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2nnc(SC(C)c3ccc(F)cc3F)n2c1
InChIInChI=1S/C18H20F2N4O2S2/c1-4-23(5-2)28(25,26)14-7-9-17-21-22-18(24(17)11-14)27-12(3)15-8-6-13(19)10-16(15)20/h6-12H,4-5H2,1-3H3
InChIKeyIEPCCUKGWWSDNI-UHFFFAOYSA-N
XLogP3.89
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(1R)-1-cyanoethyl]sulfanyl-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
CID 40810966
3-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
CID 24572638
N-(5-chloro-2-methylphenyl)-2-[[6-(diethylsulfamoyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanamide
CID 24572720
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
3-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
CID 24572738
3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
CID 24630196
2-[(2,4-difluorophenyl)methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide
CID 46097915
2-[[6-(dimethylsulfamoyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 75468172
3-[4-amino-5-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 60558976
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
N,N-diethyl-3-[(2-hydroxy-2-methylpropyl)amino]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
CID 121260907

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-difluorophenyl)ethylsulfanyl]-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
The IUPAC name of 3-[1-(2,4-difluorophenyl)ethylsulfanyl]-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide (CID 55989065) is 3-[1-(2,4-difluorophenyl)ethylsulfanyl]-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide.
What is the SMILES notation for 3-[1-(2,4-difluorophenyl)ethylsulfanyl]-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
The canonical SMILES for 3-[1-(2,4-difluorophenyl)ethylsulfanyl]-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2nnc(SC(C)c3ccc(F)cc3F)n2c1.
What is the InChIKey of 3-[1-(2,4-difluorophenyl)ethylsulfanyl]-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
The InChIKey is IEPCCUKGWWSDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O2S2/c1-4-23(5-2)28(25,26)14-7-9-17-21-22-18(24(17)11-14)27-12(3)15-8-6-13(19)10-16(15)20/h6-12H,4-5H2,1-3H3.
What are the key properties of 3-[1-(2,4-difluorophenyl)ethylsulfanyl]-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
3-[1-(2,4-difluorophenyl)ethylsulfanyl]-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide has a molecular weight of 426.51 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-difluorophenyl)ethylsulfanyl]-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide is sourced from PubChem (CID 55989065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).