4-[4-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]sulfonylmorpholine

C22H26N4O4S2 — CID 27353183

IUPAC4-[4-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]sulfonylmorpholine
SMILESCCc1ccc(-c2nc(SCCOc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)cc1
InChIInChI=1S/C22H26N4O4S2/c1-2-17-3-5-18(6-4-17)21-23-22(25-24-21)31-16-15-30-19-7-9-20(10-8-19)32(27,28)26-11-13-29-14-12-26/h3-10H,2,11-16H2,1H3,(H,23,24,25)
InChIKeyNOQYUASXOHDFRF-UHFFFAOYSA-N
MW474.61 g/mol
LogP3.23
Rot. Bonds9

About 4-[4-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]sulfonylmorpholine

4-[4-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]sulfonylmorpholine (PubChem CID 27353183) has the molecular formula C22H26N4O4S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 4-[4-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[4-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]sulfonylmorpholine
PubChem CID27353183
Molecular FormulaC22H26N4O4S2
Molecular Weight474.61 g/mol
Exact Mass474.14
IUPAC Name4-[4-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]sulfonylmorpholine
SMILESCCc1ccc(-c2nc(SCCOc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)cc1
InChIInChI=1S/C22H26N4O4S2/c1-2-17-3-5-18(6-4-17)21-23-22(25-24-21)31-16-15-30-19-7-9-20(10-8-19)32(27,28)26-11-13-29-14-12-26/h3-10H,2,11-16H2,1H3,(H,23,24,25)
InChIKeyNOQYUASXOHDFRF-UHFFFAOYSA-N
XLogP3.23
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(4-ethylphenyl)-1H-1,2,4-triazole
CID 16544377
4-[4-[(4-methylphenyl)methoxy]phenyl]sulfonylmorpholine
CID 9331341
5-(4-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazole
CID 7557018
3-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-oxazolidin-2-one
CID 8879594
1-(2,5-diethylphenyl)-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
CID 9332581
4-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]sulfonylmorpholine
CID 34198649
4-[4-[[4-(1H-imidazol-5-yl)phenoxy]methyl]phenyl]sulfonylmorpholine
CID 167474114
3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1H-1,2,4-triazole
CID 7556320
1-(4-ethylphenyl)sulfonyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 19684101
ethyl N-[5-[2-(4-morpholin-4-ylsulfonylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate
CID 55602471
4-[4-(3-benzylsulfanylpropoxy)phenyl]sulfonylmorpholine
CID 75393020
3-(4-morpholin-4-ylsulfonylphenoxy)propanoic acid
CID 43314386

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]sulfonylmorpholine?
The IUPAC name of 4-[4-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]sulfonylmorpholine (CID 27353183) is 4-[4-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[4-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]sulfonylmorpholine?
The canonical SMILES for 4-[4-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]sulfonylmorpholine is CCc1ccc(-c2nc(SCCOc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)cc1.
What is the InChIKey of 4-[4-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]sulfonylmorpholine?
The InChIKey is NOQYUASXOHDFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S2/c1-2-17-3-5-18(6-4-17)21-23-22(25-24-21)31-16-15-30-19-7-9-20(10-8-19)32(27,28)26-11-13-29-14-12-26/h3-10H,2,11-16H2,1H3,(H,23,24,25).
What are the key properties of 4-[4-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]sulfonylmorpholine?
4-[4-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]sulfonylmorpholine has a molecular weight of 474.61 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]sulfonylmorpholine is sourced from PubChem (CID 27353183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).