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

C18H25N3O3S — CID 1157614

IUPACethyl 2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Sc1nnc(COc2ccc(C)cc2)n1CC
InChIInChI=1S/C18H25N3O3S/c1-6-21-15(12-24-14-10-8-13(3)9-11-14)19-20-17(21)25-18(4,5)16(22)23-7-2/h8-11H,6-7,12H2,1-5H3
InChIKeyVNJNTZRWDZCVGR-UHFFFAOYSA-N
MW363.48 g/mol
LogP3.62
Rot. Bonds8

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

ethyl 2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate (PubChem CID 1157614) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is ethyl 2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate
PubChem CID1157614
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Nameethyl 2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Sc1nnc(COc2ccc(C)cc2)n1CC
InChIInChI=1S/C18H25N3O3S/c1-6-21-15(12-24-14-10-8-13(3)9-11-14)19-20-17(21)25-18(4,5)16(22)23-7-2/h8-11H,6-7,12H2,1-5H3
InChIKeyVNJNTZRWDZCVGR-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-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate with MolForge

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Related Compounds

ethyl 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate
CID 1163229
ethyl 2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate
CID 3170240
4-ethyl-3-ethylsulfanyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazole
CID 862949
2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 2482477
ethyl (2S)-2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 1163274
ethyl 2-[[2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3170273
2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 864897
2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6468413
ethyl 2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 3168002
ethyl 2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1135060
2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2,6-dimethylphenyl)acetamide
CID 126367894
ethyl 2-methyl-2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 1176805

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate (CID 1157614) is ethyl 2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate is CCOC(=O)C(C)(C)Sc1nnc(COc2ccc(C)cc2)n1CC.
What is the InChIKey of ethyl 2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate?
The InChIKey is VNJNTZRWDZCVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-6-21-15(12-24-14-10-8-13(3)9-11-14)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-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate?
ethyl 2-[[4-ethyl-5-[(4-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-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 1157614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).