2-[[6-(diethylsulfamoyl)-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl]methyl-methylamino]-N-propylacetamide

C17H28N6O3S2 — CID 24587344

IUPAC2-[[6-(diethylsulfamoyl)-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl]methyl-methylamino]-N-propylacetamide
SMILESCCCNC(=O)CN(C)Cn1nc2ccc(S(=O)(=O)N(CC)CC)cn2c1=S
InChIInChI=1S/C17H28N6O3S2/c1-5-10-18-16(24)12-20(4)13-23-17(27)22-11-14(8-9-15(22)19-23)28(25,26)21(6-2)7-3/h8-9,11H,5-7,10,12-13H2,1-4H3,(H,18,24)
InChIKeyFOFLYTAITPCXIZ-UHFFFAOYSA-N
MW428.58 g/mol
LogP1.31
Rot. Bonds10

About 2-[[6-(diethylsulfamoyl)-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl]methyl-methylamino]-N-propylacetamide

2-[[6-(diethylsulfamoyl)-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl]methyl-methylamino]-N-propylacetamide (PubChem CID 24587344) has the molecular formula C17H28N6O3S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 2-[[6-(diethylsulfamoyl)-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl]methyl-methylamino]-N-propylacetamide.

Molecular Properties

Compound Name2-[[6-(diethylsulfamoyl)-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl]methyl-methylamino]-N-propylacetamide
PubChem CID24587344
Molecular FormulaC17H28N6O3S2
Molecular Weight428.58 g/mol
Exact Mass428.17
IUPAC Name2-[[6-(diethylsulfamoyl)-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl]methyl-methylamino]-N-propylacetamide
SMILESCCCNC(=O)CN(C)Cn1nc2ccc(S(=O)(=O)N(CC)CC)cn2c1=S
InChIInChI=1S/C17H28N6O3S2/c1-5-10-18-16(24)12-20(4)13-23-17(27)22-11-14(8-9-15(22)19-23)28(25,26)21(6-2)7-3/h8-9,11H,5-7,10,12-13H2,1-4H3,(H,18,24)
InChIKeyFOFLYTAITPCXIZ-UHFFFAOYSA-N
XLogP1.31
TPSA91.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(diethylsulfamoyl)-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl]methyl-methylamino]-N-propylacetamide?
The IUPAC name of 2-[[6-(diethylsulfamoyl)-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl]methyl-methylamino]-N-propylacetamide (CID 24587344) is 2-[[6-(diethylsulfamoyl)-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl]methyl-methylamino]-N-propylacetamide.
What is the SMILES notation for 2-[[6-(diethylsulfamoyl)-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl]methyl-methylamino]-N-propylacetamide?
The canonical SMILES for 2-[[6-(diethylsulfamoyl)-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl]methyl-methylamino]-N-propylacetamide is CCCNC(=O)CN(C)Cn1nc2ccc(S(=O)(=O)N(CC)CC)cn2c1=S.
What is the InChIKey of 2-[[6-(diethylsulfamoyl)-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl]methyl-methylamino]-N-propylacetamide?
The InChIKey is FOFLYTAITPCXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O3S2/c1-5-10-18-16(24)12-20(4)13-23-17(27)22-11-14(8-9-15(22)19-23)28(25,26)21(6-2)7-3/h8-9,11H,5-7,10,12-13H2,1-4H3,(H,18,24).
What are the key properties of 2-[[6-(diethylsulfamoyl)-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl]methyl-methylamino]-N-propylacetamide?
2-[[6-(diethylsulfamoyl)-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl]methyl-methylamino]-N-propylacetamide has a molecular weight of 428.58 g/mol, XLogP of 1.31, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(diethylsulfamoyl)-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl]methyl-methylamino]-N-propylacetamide is sourced from PubChem (CID 24587344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).