2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide

C20H24F3N5O2S2 — CID 24605113

IUPAC2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2nn(CN(Cc3ccccc3)CC(F)(F)F)c(=S)n2c1
InChIInChI=1S/C20H24F3N5O2S2/c1-3-26(4-2)32(29,30)17-10-11-18-24-28(19(31)27(18)13-17)15-25(14-20(21,22)23)12-16-8-6-5-7-9-16/h5-11,13H,3-4,12,14-15H2,1-2H3
InChIKeyQOMKIRJMQSCOCN-UHFFFAOYSA-N
MW487.57 g/mol
LogP3.92
Rot. Bonds9

About 2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide

2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide (PubChem CID 24605113) has the molecular formula C20H24F3N5O2S2 and a molecular weight of 487.57 g/mol. Its IUPAC name is 2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide.

Molecular Properties

Compound Name2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
PubChem CID24605113
Molecular FormulaC20H24F3N5O2S2
Molecular Weight487.57 g/mol
Exact Mass487.13
IUPAC Name2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2nn(CN(Cc3ccccc3)CC(F)(F)F)c(=S)n2c1
InChIInChI=1S/C20H24F3N5O2S2/c1-3-26(4-2)32(29,30)17-10-11-18-24-28(19(31)27(18)13-17)15-25(14-20(21,22)23)12-16-8-6-5-7-9-16/h5-11,13H,3-4,12,14-15H2,1-2H3
InChIKeyQOMKIRJMQSCOCN-UHFFFAOYSA-N
XLogP3.92
TPSA62.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-2-(morpholin-4-ylmethyl)-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
CID 24587317
2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
CID 24605077
3-[benzyl(methyl)amino]-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
CID 121260872
2-[[6-(diethylsulfamoyl)-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl]methyl-methylamino]-N-propylacetamide
CID 24587344
2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione
CID 24605115
2-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
CID 24587370
4-[[(4-methyl-5-oxo-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)methyl-(2,2,2-trifluoroethyl)amino]methyl]benzonitrile
CID 46481974
N-benzyl-N-ethylbenzenesulfonamide
CID 668950
1-N,4-N-dibenzyl-4-N-ethyl-1-N-methylbenzene-1,4-disulfonamide
CID 1167043
N-benzyl-N-ethyl-3,4-dimethylbenzenesulfonamide
CID 35767176
N,N-diethyl-3-[[4-(trifluoromethyl)phenyl]methylamino]-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
CID 121260916
N-benzyl-N-ethyl-1-methyl-2-oxo-4-(trifluoromethyl)quinoline-6-sulfonamide
CID 22238825

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
The IUPAC name of 2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide (CID 24605113) is 2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide.
What is the SMILES notation for 2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
The canonical SMILES for 2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2nn(CN(Cc3ccccc3)CC(F)(F)F)c(=S)n2c1.
What is the InChIKey of 2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
The InChIKey is QOMKIRJMQSCOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O2S2/c1-3-26(4-2)32(29,30)17-10-11-18-24-28(19(31)27(18)13-17)15-25(14-20(21,22)23)12-16-8-6-5-7-9-16/h5-11,13H,3-4,12,14-15H2,1-2H3.
What are the key properties of 2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide has a molecular weight of 487.57 g/mol, XLogP of 3.92, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-N,N-diethyl-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide is sourced from PubChem (CID 24605113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).