4-[5-[2-(2,5-dichlorophenyl)sulfonylethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine

C20H20Cl2N4O3S2 — CID 42021078

IUPAC4-[5-[2-(2,5-dichlorophenyl)sulfonylethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine
SMILESO=S(=O)(CCSc1nnc(N2CCOCC2)n1-c1ccccc1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C20H20Cl2N4O3S2/c21-15-6-7-17(22)18(14-15)31(27,28)13-12-30-20-24-23-19(25-8-10-29-11-9-25)26(20)16-4-2-1-3-5-16/h1-7,14H,8-13H2
InChIKeyURJSXFMPZPPLJF-UHFFFAOYSA-N
MW499.45 g/mol
LogP3.98
Rot. Bonds7

About 4-[5-[2-(2,5-dichlorophenyl)sulfonylethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine

4-[5-[2-(2,5-dichlorophenyl)sulfonylethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine (PubChem CID 42021078) has the molecular formula C20H20Cl2N4O3S2 and a molecular weight of 499.45 g/mol. Its IUPAC name is 4-[5-[2-(2,5-dichlorophenyl)sulfonylethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[5-[2-(2,5-dichlorophenyl)sulfonylethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine
PubChem CID42021078
Molecular FormulaC20H20Cl2N4O3S2
Molecular Weight499.45 g/mol
Exact Mass498.04
IUPAC Name4-[5-[2-(2,5-dichlorophenyl)sulfonylethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine
SMILESO=S(=O)(CCSc1nnc(N2CCOCC2)n1-c1ccccc1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C20H20Cl2N4O3S2/c21-15-6-7-17(22)18(14-15)31(27,28)13-12-30-20-24-23-19(25-8-10-29-11-9-25)26(20)16-4-2-1-3-5-16/h1-7,14H,8-13H2
InChIKeyURJSXFMPZPPLJF-UHFFFAOYSA-N
XLogP3.98
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.45
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[5-[2-(2,5-dichlorophenyl)sulfonylethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine with MolForge

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Related Compounds

4-[5-[2-(benzenesulfonyl)ethylsulfanyl]-4-(3-ethylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 42021400
1-(3,4-dichlorophenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 60598365
N-(2-chlorophenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27626700
4-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine
CID 27627064
4-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine
CID 55847327
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27626572
phenyl 2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanesulfonate
CID 27778826
1-(2,4-dimethylphenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 27627923
4-[5-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]morpholine
CID 55562581
N-methyl-3-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide
CID 56529205
4-[4-(3-methylphenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]morpholine
CID 40659884
2,2,2-trifluoroethyl N-[2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]carbamate
CID 56529176

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(2,5-dichlorophenyl)sulfonylethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[5-[2-(2,5-dichlorophenyl)sulfonylethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine (CID 42021078) is 4-[5-[2-(2,5-dichlorophenyl)sulfonylethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[5-[2-(2,5-dichlorophenyl)sulfonylethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[5-[2-(2,5-dichlorophenyl)sulfonylethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine is O=S(=O)(CCSc1nnc(N2CCOCC2)n1-c1ccccc1)c1cc(Cl)ccc1Cl.
What is the InChIKey of 4-[5-[2-(2,5-dichlorophenyl)sulfonylethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine?
The InChIKey is URJSXFMPZPPLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4O3S2/c21-15-6-7-17(22)18(14-15)31(27,28)13-12-30-20-24-23-19(25-8-10-29-11-9-25)26(20)16-4-2-1-3-5-16/h1-7,14H,8-13H2.
What are the key properties of 4-[5-[2-(2,5-dichlorophenyl)sulfonylethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine?
4-[5-[2-(2,5-dichlorophenyl)sulfonylethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine has a molecular weight of 499.45 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(2,5-dichlorophenyl)sulfonylethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 42021078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).