N-[[4-ethyl-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzenesulfonamide

C18H20N4O3S3 — CID 3692027

IUPACN-[[4-ethyl-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzenesulfonamide
SMILESCCn1c(CNS(=O)(=O)c2ccc(C)cc2)nnc1SCC(=O)c1cccs1
InChIInChI=1S/C18H20N4O3S3/c1-3-22-17(11-19-28(24,25)14-8-6-13(2)7-9-14)20-21-18(22)27-12-15(23)16-5-4-10-26-16/h4-10,19H,3,11-12H2,1-2H3
InChIKeyKIUVBGYQIRVKGI-UHFFFAOYSA-N
MW436.58 g/mol
LogP3.12
Rot. Bonds9

About N-[[4-ethyl-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzenesulfonamide

N-[[4-ethyl-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzenesulfonamide (PubChem CID 3692027) has the molecular formula C18H20N4O3S3 and a molecular weight of 436.58 g/mol. Its IUPAC name is N-[[4-ethyl-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-ethyl-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzenesulfonamide
PubChem CID3692027
Molecular FormulaC18H20N4O3S3
Molecular Weight436.58 g/mol
Exact Mass436.07
IUPAC NameN-[[4-ethyl-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzenesulfonamide
SMILESCCn1c(CNS(=O)(=O)c2ccc(C)cc2)nnc1SCC(=O)c1cccs1
InChIInChI=1S/C18H20N4O3S3/c1-3-22-17(11-19-28(24,25)14-8-6-13(2)7-9-14)20-21-18(22)27-12-15(23)16-5-4-10-26-16/h4-10,19H,3,11-12H2,1-2H3
InChIKeyKIUVBGYQIRVKGI-UHFFFAOYSA-N
XLogP3.12
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[[4-ethyl-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzenesulfonamide
CID 1441535
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 1373489
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 644745
N-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzenesulfonamide
CID 1441460
4-bromo-N-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzenesulfonamide
CID 3731793
2-[[4-ethyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 1440565
2-(5-methylpyrimidin-2-yl)sulfanyl-1-thiophen-2-ylethanone
CID 60971710
N'-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide
CID 3498590
2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 21013424
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 3369409
2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 23407478
2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 7257224

Frequently Asked Questions

What is the IUPAC name of N-[[4-ethyl-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[4-ethyl-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzenesulfonamide (CID 3692027) is N-[[4-ethyl-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[4-ethyl-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[4-ethyl-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzenesulfonamide is CCn1c(CNS(=O)(=O)c2ccc(C)cc2)nnc1SCC(=O)c1cccs1.
What is the InChIKey of N-[[4-ethyl-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is KIUVBGYQIRVKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S3/c1-3-22-17(11-19-28(24,25)14-8-6-13(2)7-9-14)20-21-18(22)27-12-15(23)16-5-4-10-26-16/h4-10,19H,3,11-12H2,1-2H3.
What are the key properties of N-[[4-ethyl-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzenesulfonamide?
N-[[4-ethyl-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 436.58 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-ethyl-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 3692027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).