2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C18H23N4O5S2- — CID 2078832

IUPAC2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCC(C)Cn1c(SCC(=O)[O-])nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H24N4O5S2/c1-13(2)11-22-17(19-20-18(22)28-12-16(23)24)14-4-3-5-15(10-14)29(25,26)21-6-8-27-9-7-21/h3-5,10,13H,6-9,11-12H2,1-2H3,(H,23,24)/p-1
InChIKeyJWDNAYRJEVXMJT-UHFFFAOYSA-M
MW439.54 g/mol
LogP0.46
Rot. Bonds8

About 2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 2078832) has the molecular formula C18H23N4O5S2- and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID2078832
Molecular FormulaC18H23N4O5S2-
Molecular Weight439.54 g/mol
Exact Mass439.11
IUPAC Name2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCC(C)Cn1c(SCC(=O)[O-])nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H24N4O5S2/c1-13(2)11-22-17(19-20-18(22)28-12-16(23)24)14-4-3-5-15(10-14)29(25,26)21-6-8-27-9-7-21/h3-5,10,13H,6-9,11-12H2,1-2H3,(H,23,24)/p-1
InChIKeyJWDNAYRJEVXMJT-UHFFFAOYSA-M
XLogP0.46
TPSA117.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Related Compounds

2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
CID 2479638
(2S)-N-carbamoyl-2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2125167
4-[3-[4-(2-methylpropyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
CID 71954483
2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2118188
4-[3-[4-[(2R)-butan-2-yl]-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
CID 2369244
methyl 2-[[4-[(4-fluorophenyl)methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 4853571
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 99684084
4-[3-[4-[(2R)-butan-2-yl]-5-methylsulfanyl-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
CID 9100870
3-[[4-benzyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
CID 42985887
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 16509511
2-[[4-butan-2-yl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 4166084
2-[[4-[(2R)-butan-2-yl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 2561639

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of 2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 2078832) is 2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for 2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for 2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is CC(C)Cn1c(SCC(=O)[O-])nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is JWDNAYRJEVXMJT-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H24N4O5S2/c1-13(2)11-22-17(19-20-18(22)28-12-16(23)24)14-4-3-5-15(10-14)29(25,26)21-6-8-27-9-7-21/h3-5,10,13H,6-9,11-12H2,1-2H3,(H,23,24)/p-1.
What are the key properties of 2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 439.54 g/mol, XLogP of 0.46, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylpropyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 2078832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).