3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide

C19H20F2N6O2S2 — CID 24630196

IUPAC3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2nnc(SCc3nc4ccccc4n3C(F)F)n2c1
InChIInChI=1S/C19H20F2N6O2S2/c1-3-25(4-2)31(28,29)13-9-10-16-23-24-19(26(16)11-13)30-12-17-22-14-7-5-6-8-15(14)27(17)18(20)21/h5-11,18H,3-4,12H2,1-2H3
InChIKeyVXJASSHBQWKNIH-UHFFFAOYSA-N
MW466.54 g/mol
LogP3.80
Rot. Bonds8

About 3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide

3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide (PubChem CID 24630196) has the molecular formula C19H20F2N6O2S2 and a molecular weight of 466.54 g/mol. Its IUPAC name is 3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide.

Molecular Properties

Compound Name3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
PubChem CID24630196
Molecular FormulaC19H20F2N6O2S2
Molecular Weight466.54 g/mol
Exact Mass466.11
IUPAC Name3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2nnc(SCc3nc4ccccc4n3C(F)F)n2c1
InChIInChI=1S/C19H20F2N6O2S2/c1-3-25(4-2)31(28,29)13-9-10-16-23-24-19(26(16)11-13)30-12-17-22-14-7-5-6-8-15(14)27(17)18(20)21/h5-11,18H,3-4,12H2,1-2H3
InChIKeyVXJASSHBQWKNIH-UHFFFAOYSA-N
XLogP3.80
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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
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-[(1R)-1-cyanoethyl]sulfanyl-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
CID 40810966
3-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
CID 24572738
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(difluoromethyl)benzimidazole
CID 24629613
3-[1-(2,4-difluorophenyl)ethylsulfanyl]-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
CID 55989065
2-[[6-(diethylsulfamoyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide
CID 24572680
1-(difluoromethyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole
CID 38862892
3-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
CID 24572638
8-chloro-3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 16625224
2-[[6-(dimethylsulfamoyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-ethyl-N-phenylacetamide
CID 75468154
3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 32830038

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
The IUPAC name of 3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide (CID 24630196) is 3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide.
What is the SMILES notation for 3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
The canonical SMILES for 3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2nnc(SCc3nc4ccccc4n3C(F)F)n2c1.
What is the InChIKey of 3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
The InChIKey is VXJASSHBQWKNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N6O2S2/c1-3-25(4-2)31(28,29)13-9-10-16-23-24-19(26(16)11-13)30-12-17-22-14-7-5-6-8-15(14)27(17)18(20)21/h5-11,18H,3-4,12H2,1-2H3.
What are the key properties of 3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide?
3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide has a molecular weight of 466.54 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide is sourced from PubChem (CID 24630196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).