4-[5-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]morpholine

C18H25ClN4O3S2 — CID 55562581

IUPAC4-[5-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]morpholine
SMILESCC(C)Cn1c(SCCS(=O)(=O)c2ccc(Cl)cc2)nnc1N1CCOCC1
InChIInChI=1S/C18H25ClN4O3S2/c1-14(2)13-23-17(22-7-9-26-10-8-22)20-21-18(23)27-11-12-28(24,25)16-5-3-15(19)4-6-16/h3-6,14H,7-13H2,1-2H3
InChIKeySMQANGQJMCNCSR-UHFFFAOYSA-N
MW445.01 g/mol
LogP2.99
Rot. Bonds8

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

4-[5-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]morpholine (PubChem CID 55562581) has the molecular formula C18H25ClN4O3S2 and a molecular weight of 445.01 g/mol. Its IUPAC name is 4-[5-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[5-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]morpholine
PubChem CID55562581
Molecular FormulaC18H25ClN4O3S2
Molecular Weight445.01 g/mol
Exact Mass444.11
IUPAC Name4-[5-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]morpholine
SMILESCC(C)Cn1c(SCCS(=O)(=O)c2ccc(Cl)cc2)nnc1N1CCOCC1
InChIInChI=1S/C18H25ClN4O3S2/c1-14(2)13-23-17(22-7-9-26-10-8-22)20-21-18(23)27-11-12-28(24,25)16-5-3-15(19)4-6-16/h3-6,14H,7-13H2,1-2H3
InChIKeySMQANGQJMCNCSR-UHFFFAOYSA-N
XLogP2.99
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.01
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

3-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 35625641
4-[5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]morpholine
CID 112795301
4-[4-(2-methylpropyl)-5-(3-phenoxypropylsulfanyl)-1,2,4-triazol-3-yl]morpholine
CID 60604449
4-[5-[2-(2,5-dichlorophenyl)sulfonylethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine
CID 42021078
(2R)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 9319603
4-[4-(2-methylpropyl)-5-[3-(1-phenyltetrazol-5-yl)propylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 55845814
2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 18199509
4-[5-[2-(benzenesulfonyl)ethylsulfanyl]-4-(3-ethylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 42021400
2-[[2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
CID 9378865
2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 43032173
N-(3,3-dimethylbutyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 87019019
N-[4-(dimethylamino)phenyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55392863

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[5-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]morpholine (CID 55562581) is 4-[5-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[5-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[5-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]morpholine is CC(C)Cn1c(SCCS(=O)(=O)c2ccc(Cl)cc2)nnc1N1CCOCC1.
What is the InChIKey of 4-[5-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]morpholine?
The InChIKey is SMQANGQJMCNCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O3S2/c1-14(2)13-23-17(22-7-9-26-10-8-22)20-21-18(23)27-11-12-28(24,25)16-5-3-15(19)4-6-16/h3-6,14H,7-13H2,1-2H3.
What are the key properties of 4-[5-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]morpholine?
4-[5-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]morpholine has a molecular weight of 445.01 g/mol, XLogP of 2.99, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 55562581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).