ethyl 2-(N-[2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetate

C24H28N4O5S — CID 3149074

IUPACethyl 2-(N-[2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetate
SMILESCCOC(=O)CN(C(=O)CSc1nnc(COc2ccc(OC)cc2)n1CC)c1ccccc1
InChIInChI=1S/C24H28N4O5S/c1-4-27-21(16-33-20-13-11-19(31-3)12-14-20)25-26-24(27)34-17-22(29)28(15-23(30)32-5-2)18-9-7-6-8-10-18/h6-14H,4-5,15-17H2,1-3H3
InChIKeyKNYJGUGUZNCXSC-UHFFFAOYSA-N
MW484.58 g/mol
LogP3.57
Rot. Bonds12

About ethyl 2-(N-[2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetate

ethyl 2-(N-[2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetate (PubChem CID 3149074) has the molecular formula C24H28N4O5S and a molecular weight of 484.58 g/mol. Its IUPAC name is ethyl 2-(N-[2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetate.

Molecular Properties

Compound Nameethyl 2-(N-[2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetate
PubChem CID3149074
Molecular FormulaC24H28N4O5S
Molecular Weight484.58 g/mol
Exact Mass484.18
IUPAC Nameethyl 2-(N-[2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetate
SMILESCCOC(=O)CN(C(=O)CSc1nnc(COc2ccc(OC)cc2)n1CC)c1ccccc1
InChIInChI=1S/C24H28N4O5S/c1-4-27-21(16-33-20-13-11-19(31-3)12-14-20)25-26-24(27)34-17-22(29)28(15-23(30)32-5-2)18-9-7-6-8-10-18/h6-14H,4-5,15-17H2,1-3H3
InChIKeyKNYJGUGUZNCXSC-UHFFFAOYSA-N
XLogP3.57
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-(N-[2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetate with MolForge

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Related Compounds

2-((5-(phenoxymethyl)-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acid
CID 373871
2-(4-Ethyl-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2-methoxy-phenyl)-acetamide
CID 864675
N-(2,5-Dimethoxy-phenyl)-2-(4-ethyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 649453
N-(2,5-Dimethoxy-phenyl)-2-(4-ethyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 653650
2-[4-Ethyl-5-(3-methoxy-phenoxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(3-methoxy-phenyl)-acetamide
CID 655092
2-(5-Phenoxymethyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-propionic acid
CID 3144281
2-{[4-ethyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methoxy-5-methylphenyl)acetamide
CID 3965153
2-((5-((2-methylphenoxy)methyl)-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acid
CID 1076906
2-[4-(2-Ethoxy-phenyl)-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 653234
4-(4-Methyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-1H-quinolin-2-one
CID 655261
({2-[5-(4-Methoxy-phenoxymethyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetyl}-phenyl-amino)-acetic acid ethyl ester
CID 655393
2-[5-(2-Methoxy-phenoxymethyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-p-tolyl-acetamide
CID 656028

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-[2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetate?
The IUPAC name of ethyl 2-(N-[2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetate (CID 3149074) is ethyl 2-(N-[2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetate.
What is the SMILES notation for ethyl 2-(N-[2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetate?
The canonical SMILES for ethyl 2-(N-[2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetate is CCOC(=O)CN(C(=O)CSc1nnc(COc2ccc(OC)cc2)n1CC)c1ccccc1.
What is the InChIKey of ethyl 2-(N-[2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetate?
The InChIKey is KNYJGUGUZNCXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5S/c1-4-27-21(16-33-20-13-11-19(31-3)12-14-20)25-26-24(27)34-17-22(29)28(15-23(30)32-5-2)18-9-7-6-8-10-18/h6-14H,4-5,15-17H2,1-3H3.
What are the key properties of ethyl 2-(N-[2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetate?
ethyl 2-(N-[2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetate has a molecular weight of 484.58 g/mol, XLogP of 3.57, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-[2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)acetate is sourced from PubChem (CID 3149074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).