ethyl (2S)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate

C20H20ClN3O3S — CID 7878939

IUPACethyl (2S)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate
SMILESCCOC(=O)[C@@H](Sc1n[nH]c(COc2ccc(Cl)c(C)c2)n1)c1ccccc1
InChIInChI=1S/C20H20ClN3O3S/c1-3-26-19(25)18(14-7-5-4-6-8-14)28-20-22-17(23-24-20)12-27-15-9-10-16(21)13(2)11-15/h4-11,18H,3,12H2,1-2H3,(H,22,23,24)/t18-/m0/s1
InChIKeyPBXQKQGWBRGWLJ-SFHVURJKSA-N
MW417.92 g/mol
LogP4.74
Rot. Bonds8

About ethyl (2S)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate

ethyl (2S)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate (PubChem CID 7878939) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is ethyl (2S)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate.

Molecular Properties

Compound Nameethyl (2S)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate
PubChem CID7878939
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Nameethyl (2S)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate
SMILESCCOC(=O)[C@@H](Sc1n[nH]c(COc2ccc(Cl)c(C)c2)n1)c1ccccc1
InChIInChI=1S/C20H20ClN3O3S/c1-3-26-19(25)18(14-7-5-4-6-8-14)28-20-22-17(23-24-20)12-27-15-9-10-16(21)13(2)11-15/h4-11,18H,3,12H2,1-2H3,(H,22,23,24)/t18-/m0/s1
InChIKeyPBXQKQGWBRGWLJ-SFHVURJKSA-N
XLogP4.74
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (2S)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-phenylacetamide
CID 2115460
N-benzyl-N-tert-butyl-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2404453
tert-butyl 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7878906
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 2648949
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2648946
5-[(4-chloro-3-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 7878885
N-[1-(1-adamantyl)ethyl]-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3979500
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 51318159
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 2082365
3-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 7878890
5-[(4-chloro-3-methylphenoxy)methyl]-1H-pyrazol-3-amine
CID 82083976
ethyl (2S)-2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate
CID 720627

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate?
The IUPAC name of ethyl (2S)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate (CID 7878939) is ethyl (2S)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate.
What is the SMILES notation for ethyl (2S)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate?
The canonical SMILES for ethyl (2S)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate is CCOC(=O)[C@@H](Sc1n[nH]c(COc2ccc(Cl)c(C)c2)n1)c1ccccc1.
What is the InChIKey of ethyl (2S)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate?
The InChIKey is PBXQKQGWBRGWLJ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-3-26-19(25)18(14-7-5-4-6-8-14)28-20-22-17(23-24-20)12-27-15-9-10-16(21)13(2)11-15/h4-11,18H,3,12H2,1-2H3,(H,22,23,24)/t18-/m0/s1.
What are the key properties of ethyl (2S)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate?
ethyl (2S)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate has a molecular weight of 417.92 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate is sourced from PubChem (CID 7878939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).