ethyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate

C18H21ClN4O4S — CID 666144

IUPACethyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate
SMILESC=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)NCC(=O)OCC
InChIInChI=1S/C18H21ClN4O4S/c1-3-9-23-15(11-27-14-7-5-13(19)6-8-14)21-22-18(23)28-12-16(24)20-10-17(25)26-4-2/h3,5-8H,1,4,9-12H2,2H3,(H,20,24)
InChIKeyWGPBULALSGYWRC-UHFFFAOYSA-N
MW424.91 g/mol
LogP2.47
Rot. Bonds11

About ethyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate

ethyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate (PubChem CID 666144) has the molecular formula C18H21ClN4O4S and a molecular weight of 424.91 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate
PubChem CID666144
Molecular FormulaC18H21ClN4O4S
Molecular Weight424.91 g/mol
Exact Mass424.10
IUPAC Nameethyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate
SMILESC=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)NCC(=O)OCC
InChIInChI=1S/C18H21ClN4O4S/c1-3-9-23-15(11-27-14-7-5-13(19)6-8-14)21-22-18(23)28-12-16(24)20-10-17(25)26-4-2/h3,5-8H,1,4,9-12H2,2H3,(H,20,24)
InChIKeyWGPBULALSGYWRC-UHFFFAOYSA-N
XLogP2.47
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate with MolForge

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Related Compounds

N-cyclopropyl-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6465814
Ethyl 2-(2-{5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-ylthio}acetyla mino)acetate
CID 664891
N,N-Diethyl-2-(4-ethyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 861754
6-Amino-5-[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 2490828
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide
CID 2660046
(4-Chloro-phenoxy)-acetic acid N'-{2-[4-(3-methoxy-propyl)-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetyl}-hydrazide
CID 3178044
N-cyclopropyl-2-{[4-methyl-5-(1-phenoxyethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 6468675
N-cyclopropyl-2-{[4-ethyl-5-(1-phenoxyethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 6469345
N-Cyclopentyl-2-(4-methyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 861746
Ethyl 2-{2-[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-ylthio]acetylamino}acetate
CID 665372
N-cyclopropyl-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2652213
N-cyclopropyl-2-({5-[(4-fluorophenoxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide
CID 6468406

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate (CID 666144) is ethyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate is C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)NCC(=O)OCC.
What is the InChIKey of ethyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate?
The InChIKey is WGPBULALSGYWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O4S/c1-3-9-23-15(11-27-14-7-5-13(19)6-8-14)21-22-18(23)28-12-16(24)20-10-17(25)26-4-2/h3,5-8H,1,4,9-12H2,2H3,(H,20,24).
What are the key properties of ethyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate?
ethyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate has a molecular weight of 424.91 g/mol, XLogP of 2.47, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate is sourced from PubChem (CID 666144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).