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

C18H22N4O4S — CID 665256

IUPACethyl 2-[[2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate
SMILESC=CCn1c(SCC(=O)NCC(=O)OCC)nnc1-c1cccc(OC)c1
InChIInChI=1S/C18H22N4O4S/c1-4-9-22-17(13-7-6-8-14(10-13)25-3)20-21-18(22)27-12-15(23)19-11-16(24)26-5-2/h4,6-8,10H,1,5,9,11-12H2,2-3H3,(H,19,23)
InChIKeyIDVCSSAQPKCMDI-UHFFFAOYSA-N
MW390.47 g/mol
LogP1.91
Rot. Bonds10

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

ethyl 2-[[2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate (PubChem CID 665256) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate
PubChem CID665256
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Nameethyl 2-[[2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate
SMILESC=CCn1c(SCC(=O)NCC(=O)OCC)nnc1-c1cccc(OC)c1
InChIInChI=1S/C18H22N4O4S/c1-4-9-22-17(13-7-6-8-14(10-13)25-3)20-21-18(22)27-12-15(23)19-11-16(24)26-5-2/h4,6-8,10H,1,5,9,11-12H2,2-3H3,(H,19,23)
InChIKeyIDVCSSAQPKCMDI-UHFFFAOYSA-N
XLogP1.91
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate (CID 665256) is ethyl 2-[[2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate is C=CCn1c(SCC(=O)NCC(=O)OCC)nnc1-c1cccc(OC)c1.
What is the InChIKey of ethyl 2-[[2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate?
The InChIKey is IDVCSSAQPKCMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-4-9-22-17(13-7-6-8-14(10-13)25-3)20-21-18(22)27-12-15(23)19-11-16(24)26-5-2/h4,6-8,10H,1,5,9,11-12H2,2-3H3,(H,19,23).
What are the key properties of ethyl 2-[[2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate?
ethyl 2-[[2-[[5-(3-methoxyphenyl)-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 1.91, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate is sourced from PubChem (CID 665256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).