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

C19H21ClN4O3S3 — CID 2094371

IUPAC3-[5-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3ccc(Cl)s3)n2C)c1
InChIInChI=1S/C19H21ClN4O3S3/c1-4-24(5-2)30(26,27)14-8-6-7-13(11-14)18-21-22-19(23(18)3)28-12-15(25)16-9-10-17(20)29-16/h6-11H,4-5,12H2,1-3H3
InChIKeyIOPFSDFOXUABPL-UHFFFAOYSA-N
MW485.06 g/mol
LogP4.20
Rot. Bonds9

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

3-[5-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide (PubChem CID 2094371) has the molecular formula C19H21ClN4O3S3 and a molecular weight of 485.06 g/mol. Its IUPAC name is 3-[5-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[5-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
PubChem CID2094371
Molecular FormulaC19H21ClN4O3S3
Molecular Weight485.06 g/mol
Exact Mass484.05
IUPAC Name3-[5-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3ccc(Cl)s3)n2C)c1
InChIInChI=1S/C19H21ClN4O3S3/c1-4-24(5-2)30(26,27)14-8-6-7-13(11-14)18-21-22-19(23(18)3)28-12-15(25)16-9-10-17(20)29-16/h6-11H,4-5,12H2,1-3H3
InChIKeyIOPFSDFOXUABPL-UHFFFAOYSA-N
XLogP4.20
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.06
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[5-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide with MolForge

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Related Compounds

1-(4-chlorophenyl)-2-{[4-ethyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio}ethanone
CID 2040413
1-(5-Chlorothiophen-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2096424
2-[(4-Ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
CID 2138929
N-[4-[4-ethyl-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
CID 3184366
1-(5-Chlorothiophen-2-yl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3304105
2-((4-Allyl-5-(2-thienyl)-4H-1,2,4-triazol-3-YL)thio)-1-phenylethanone
CID 949675
Cambridge id 7027616
CID 2623327
1-(4-chlorophenyl)-2-((4-methyl-5-(3-(piperidin-1-ylsulfonyl)phenyl)-4H-1,2,4-triazol-3-yl)thio)ethanone
CID 16644108
2-{[4-ethyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-fluorophenyl)ethanone
CID 1546297
2-(4-Benzyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-thiophen-2-yl-ethanone
CID 562293
1-(4-chlorophenyl)-2-{[4-ethyl-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone
CID 1851831
N,N-diethyl-3-[5-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]benzenesulfonamide
CID 2082328

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-[5-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide (CID 2094371) is 3-[5-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-[5-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-[5-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3ccc(Cl)s3)n2C)c1.
What is the InChIKey of 3-[5-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
The InChIKey is IOPFSDFOXUABPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O3S3/c1-4-24(5-2)30(26,27)14-8-6-7-13(11-14)18-21-22-19(23(18)3)28-12-15(25)16-9-10-17(20)29-16/h6-11H,4-5,12H2,1-3H3.
What are the key properties of 3-[5-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
3-[5-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide has a molecular weight of 485.06 g/mol, XLogP of 4.20, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 2094371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).