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

C18H25N3O3S — CID 1163229

IUPACethyl 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Sc1nnc(COc2ccccc2C)n1CC
InChIInChI=1S/C18H25N3O3S/c1-6-21-15(12-24-14-11-9-8-10-13(14)3)19-20-17(21)25-18(4,5)16(22)23-7-2/h8-11H,6-7,12H2,1-5H3
InChIKeyCURUDWIVKFDIII-UHFFFAOYSA-N
MW363.48 g/mol
LogP3.62
Rot. Bonds8

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

ethyl 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate (PubChem CID 1163229) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is ethyl 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate
PubChem CID1163229
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Nameethyl 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Sc1nnc(COc2ccccc2C)n1CC
InChIInChI=1S/C18H25N3O3S/c1-6-21-15(12-24-14-11-9-8-10-13(14)3)19-20-17(21)25-18(4,5)16(22)23-7-2/h8-11H,6-7,12H2,1-5H3
InChIKeyCURUDWIVKFDIII-UHFFFAOYSA-N
XLogP3.62
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate
CID 3170240
ethyl 2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate
CID 1157614
ethyl 2-methyl-2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 1176805
2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 647820
2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 3982179
2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 651184
ethyl 2-[[5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 17307694
2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 1163220
3-[(2,3-dimethylphenoxy)methyl]-4-ethyl-5-methylsulfanyl-1,2,4-triazole
CID 1153184
ethyl 3-methyl-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 3192352
N-tert-butyl-2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43811614
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazole
CID 17304392

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate (CID 1163229) is ethyl 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate is CCOC(=O)C(C)(C)Sc1nnc(COc2ccccc2C)n1CC.
What is the InChIKey of ethyl 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate?
The InChIKey is CURUDWIVKFDIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-6-21-15(12-24-14-11-9-8-10-13(14)3)19-20-17(21)25-18(4,5)16(22)23-7-2/h8-11H,6-7,12H2,1-5H3.
What are the key properties of ethyl 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate?
ethyl 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate has a molecular weight of 363.48 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 1163229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).