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

C17H22N4O4S — CID 665333

IUPACethyl 2-[[2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nnc(-c2cccc(OC)c2)n1CC
InChIInChI=1S/C17H22N4O4S/c1-4-21-16(12-7-6-8-13(9-12)24-3)19-20-17(21)26-11-14(22)18-10-15(23)25-5-2/h6-9H,4-5,10-11H2,1-3H3,(H,18,22)
InChIKeyIJEYDIMJCAHHJI-UHFFFAOYSA-N
MW378.45 g/mol
LogP1.75
Rot. Bonds9

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

ethyl 2-[[2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate (PubChem CID 665333) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is ethyl 2-[[2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate
PubChem CID665333
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Nameethyl 2-[[2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nnc(-c2cccc(OC)c2)n1CC
InChIInChI=1S/C17H22N4O4S/c1-4-21-16(12-7-6-8-13(9-12)24-3)19-20-17(21)26-11-14(22)18-10-15(23)25-5-2/h6-9H,4-5,10-11H2,1-3H3,(H,18,22)
InChIKeyIJEYDIMJCAHHJI-UHFFFAOYSA-N
XLogP1.75
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclopropyl-2-{[4-ethyl-5-(2-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 2519964
Ethyl 2-[[2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]acetate
CID 7119438
Ethyl 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 647162
Methylethyl 2-[4-amino-5-(3-methoxyphenyl)-1,2,4-triazol-3-ylthio]acetate
CID 663508
2-{[4-ethyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methylcyclohexyl)acetamide
CID 665003
ethyl 2-(2-((4-allyl-5-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)acetate
CID 665256
Ethyl 2-{2-[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-ylthio]acet ylamino}acetate
CID 665285
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-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1260661
N-ethyl-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2436265
N-cyclopropyl-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2454027

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate (CID 665333) is ethyl 2-[[2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate is CCOC(=O)CNC(=O)CSc1nnc(-c2cccc(OC)c2)n1CC.
What is the InChIKey of ethyl 2-[[2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate?
The InChIKey is IJEYDIMJCAHHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-4-21-16(12-7-6-8-13(9-12)24-3)19-20-17(21)26-11-14(22)18-10-15(23)25-5-2/h6-9H,4-5,10-11H2,1-3H3,(H,18,22).
What are the key properties of ethyl 2-[[2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate?
ethyl 2-[[2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate has a molecular weight of 378.45 g/mol, XLogP of 1.75, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate is sourced from PubChem (CID 665333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).