N-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzenesulfonamide

C20H22N4O3S2 — CID 1441535

IUPACN-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzenesulfonamide
SMILESCCn1c(CNS(=O)(=O)c2ccc(C)cc2)nnc1SCC(=O)c1ccccc1
InChIInChI=1S/C20H22N4O3S2/c1-3-24-19(13-21-29(26,27)17-11-9-15(2)10-12-17)22-23-20(24)28-14-18(25)16-7-5-4-6-8-16/h4-12,21H,3,13-14H2,1-2H3
InChIKeyWIZZGTFLPLTMBT-UHFFFAOYSA-N
MW430.56 g/mol
LogP3.06
Rot. Bonds9

About N-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzenesulfonamide

N-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzenesulfonamide (PubChem CID 1441535) has the molecular formula C20H22N4O3S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is N-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzenesulfonamide
PubChem CID1441535
Molecular FormulaC20H22N4O3S2
Molecular Weight430.56 g/mol
Exact Mass430.11
IUPAC NameN-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzenesulfonamide
SMILESCCn1c(CNS(=O)(=O)c2ccc(C)cc2)nnc1SCC(=O)c1ccccc1
InChIInChI=1S/C20H22N4O3S2/c1-3-24-19(13-21-29(26,27)17-11-9-15(2)10-12-17)22-23-20(24)28-14-18(25)16-7-5-4-6-8-16/h4-12,21H,3,13-14H2,1-2H3
InChIKeyWIZZGTFLPLTMBT-UHFFFAOYSA-N
XLogP3.06
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-ethyl-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzenesulfonamide
CID 3692027
2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 23407710
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-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 21013424
2-(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)-N-phenylacetamide
CID 5124578
4-bromo-N-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzenesulfonamide
CID 3731793
2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 3572444
N-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 126361735
1-(4-chlorophenyl)-2-[[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1306026
2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 23407197
2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 23406634
2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 23407478

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzenesulfonamide (CID 1441535) is N-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzenesulfonamide is CCn1c(CNS(=O)(=O)c2ccc(C)cc2)nnc1SCC(=O)c1ccccc1.
What is the InChIKey of N-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is WIZZGTFLPLTMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S2/c1-3-24-19(13-21-29(26,27)17-11-9-15(2)10-12-17)22-23-20(24)28-14-18(25)16-7-5-4-6-8-16/h4-12,21H,3,13-14H2,1-2H3.
What are the key properties of N-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzenesulfonamide?
N-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 430.56 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 1441535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).