2-[[4-(2-ethoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H22N4O3S — CID 647755

IUPAC2-[[4-(2-ethoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccccc1-n1c(COc2ccc(C)cc2)nnc1SCC(N)=O
InChIInChI=1S/C20H22N4O3S/c1-3-26-17-7-5-4-6-16(17)24-19(22-23-20(24)28-13-18(21)25)12-27-15-10-8-14(2)9-11-15/h4-11H,3,12-13H2,1-2H3,(H2,21,25)
InChIKeyNRKOWGQSASQAJQ-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.13
Rot. Bonds9

About 2-[[4-(2-ethoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[4-(2-ethoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 647755) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 2-[[4-(2-ethoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-(2-ethoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID647755
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name2-[[4-(2-ethoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccccc1-n1c(COc2ccc(C)cc2)nnc1SCC(N)=O
InChIInChI=1S/C20H22N4O3S/c1-3-26-17-7-5-4-6-16(17)24-19(22-23-20(24)28-13-18(21)25)12-27-15-10-8-14(2)9-11-15/h4-11H,3,12-13H2,1-2H3,(H2,21,25)
InChIKeyNRKOWGQSASQAJQ-UHFFFAOYSA-N
XLogP3.13
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-((5-(phenoxymethyl)-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acid
CID 373871
N-[4-(benzyloxy)phenyl]-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1090785
3-(Benzylthio)-5-(phenoxymethyl)-4-phenyl-4H-1,2,4-triazole
CID 1162727
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
2-(5-Cyclohexyl-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2,5-dimethoxy-phenyl)-acetamide
CID 649658
N-(2,5-Dimethoxy-phenyl)-2-(4-ethyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 653650
2-[5-(4-Methoxy-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenyl-acetamide
CID 655531
2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1144272
3-(4-Phenyl-5-m-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-propionic acid
CID 1163879
3-Methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazole
CID 2951933
2-(5-Phenoxymethyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-propionic acid
CID 3144281

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-ethoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-(2-ethoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 647755) is 2-[[4-(2-ethoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-(2-ethoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-(2-ethoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccccc1-n1c(COc2ccc(C)cc2)nnc1SCC(N)=O.
What is the InChIKey of 2-[[4-(2-ethoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NRKOWGQSASQAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-3-26-17-7-5-4-6-16(17)24-19(22-23-20(24)28-13-18(21)25)12-27-15-10-8-14(2)9-11-15/h4-11H,3,12-13H2,1-2H3,(H2,21,25).
What are the key properties of 2-[[4-(2-ethoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-(2-ethoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 398.49 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-ethoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 647755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).