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

C18H22N4O4S — CID 665372

IUPACethyl 2-[[2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate
SMILESC=CCn1c(COc2ccccc2)nnc1SCC(=O)NCC(=O)OCC
InChIInChI=1S/C18H22N4O4S/c1-3-10-22-15(12-26-14-8-6-5-7-9-14)20-21-18(22)27-13-16(23)19-11-17(24)25-4-2/h3,5-9H,1,4,10-13H2,2H3,(H,19,23)
InChIKeyJTZMSYLTJODRGF-UHFFFAOYSA-N
MW390.47 g/mol
LogP1.81
Rot. Bonds11

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

ethyl 2-[[2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate (PubChem CID 665372) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate
PubChem CID665372
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Nameethyl 2-[[2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate
SMILESC=CCn1c(COc2ccccc2)nnc1SCC(=O)NCC(=O)OCC
InChIInChI=1S/C18H22N4O4S/c1-3-10-22-15(12-26-14-8-6-5-7-9-14)20-21-18(22)27-13-16(23)19-11-17(24)25-4-2/h3,5-9H,1,4,10-13H2,2H3,(H,19,23)
InChIKeyJTZMSYLTJODRGF-UHFFFAOYSA-N
XLogP1.81
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 51.81
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-(phenoxymethyl)-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
4-[2-(4-Methyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethyl]-morpholine
CID 649947
2-(4-Cyclohexyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 644917
2-(4-Methyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-morpholin-4-yl-ethanone
CID 651637
(4-Allyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 654351
Ethyl 2-(2-{5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-ylthio}acetyla mino)acetate
CID 664891
ethyl 2-(2-((4-allyl-5-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)acetate
CID 665256
ethyl N-({[4-ethyl-5-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)glycinate
CID 665333
N,N-Diethyl-2-(4-ethyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 861754
N-Cyclopentyl-2-(4-ethyl-5-m-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1071757
N-Cyclopentyl-2-(4-methyl-5-m-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1160739
N-Cyclopentyl-2-[4-ethyl-5-(3-methoxy-phenoxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 1172790

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate (CID 665372) is ethyl 2-[[2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate is C=CCn1c(COc2ccccc2)nnc1SCC(=O)NCC(=O)OCC.
What is the InChIKey of ethyl 2-[[2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate?
The InChIKey is JTZMSYLTJODRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-3-10-22-15(12-26-14-8-6-5-7-9-14)20-21-18(22)27-13-16(23)19-11-17(24)25-4-2/h3,5-9H,1,4,10-13H2,2H3,(H,19,23).
What are the key properties of ethyl 2-[[2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate?
ethyl 2-[[2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate has a molecular weight of 390.47 g/mol, XLogP of 1.81, 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-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate is sourced from PubChem (CID 665372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).