3-[5-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide

C26H24Cl2N4O3S2 — CID 2376720

IUPAC3-[5-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3ccc(Cl)c(Cl)c3)n2-c2ccccc2)c1
InChIInChI=1S/C26H24Cl2N4O3S2/c1-3-31(4-2)37(34,35)21-12-8-9-19(15-21)25-29-30-26(32(25)20-10-6-5-7-11-20)36-17-24(33)18-13-14-22(27)23(28)16-18/h5-16H,3-4,17H2,1-2H3
InChIKeyOQIJEXFFXNFJEK-UHFFFAOYSA-N
MW575.54 g/mol
LogP6.25
Rot. Bonds10

About 3-[5-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide

3-[5-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide (PubChem CID 2376720) has the molecular formula C26H24Cl2N4O3S2 and a molecular weight of 575.54 g/mol. Its IUPAC name is 3-[5-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[5-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
PubChem CID2376720
Molecular FormulaC26H24Cl2N4O3S2
Molecular Weight575.54 g/mol
Exact Mass574.07
IUPAC Name3-[5-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3ccc(Cl)c(Cl)c3)n2-c2ccccc2)c1
InChIInChI=1S/C26H24Cl2N4O3S2/c1-3-31(4-2)37(34,35)21-12-8-9-19(15-21)25-29-30-26(32(25)20-10-6-5-7-11-20)36-17-24(33)18-13-14-22(27)23(28)16-18/h5-16H,3-4,17H2,1-2H3
InChIKeyOQIJEXFFXNFJEK-UHFFFAOYSA-N
XLogP6.25
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.54
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 2376722
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
CID 4850090
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2381467
N-(4-chloro-2-nitrophenyl)-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4528610
N,N-diethyl-3-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]benzenesulfonamide
CID 2082373
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 4287401
1-(4-fluorophenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23857270
2-[[5-(3-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
CID 21371197
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylphenyl)ethanone
CID 5200143
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 3588647
N,N-diethyl-3-[5-[(1R)-2-oxocyclopentyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]benzenesulfonamide
CID 2679393
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 3166788

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-[5-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide (CID 2376720) is 3-[5-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-[5-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-[5-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3ccc(Cl)c(Cl)c3)n2-c2ccccc2)c1.
What is the InChIKey of 3-[5-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
The InChIKey is OQIJEXFFXNFJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N4O3S2/c1-3-31(4-2)37(34,35)21-12-8-9-19(15-21)25-29-30-26(32(25)20-10-6-5-7-11-20)36-17-24(33)18-13-14-22(27)23(28)16-18/h5-16H,3-4,17H2,1-2H3.
What are the key properties of 3-[5-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
3-[5-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide has a molecular weight of 575.54 g/mol, XLogP of 6.25, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 2376720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).