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

C13H15N3O3S — CID 865948

IUPACmethyl 2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(SCC(=O)OC)nnc1-c1ccc(O)cc1
InChIInChI=1S/C13H15N3O3S/c1-3-16-12(9-4-6-10(17)7-5-9)14-15-13(16)20-8-11(18)19-2/h4-7,17H,3,8H2,1-2H3
InChIKeyZKVGDIRVJUCUMG-UHFFFAOYSA-N
MW293.35 g/mol
LogP1.94
Rot. Bonds5

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

methyl 2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 865948) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is methyl 2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID865948
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Namemethyl 2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(SCC(=O)OC)nnc1-c1ccc(O)cc1
InChIInChI=1S/C13H15N3O3S/c1-3-16-12(9-4-6-10(17)7-5-9)14-15-13(16)20-8-11(18)19-2/h4-7,17H,3,8H2,1-2H3
InChIKeyZKVGDIRVJUCUMG-UHFFFAOYSA-N
XLogP1.94
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 865948) is methyl 2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is CCn1c(SCC(=O)OC)nnc1-c1ccc(O)cc1.
What is the InChIKey of methyl 2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is ZKVGDIRVJUCUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-3-16-12(9-4-6-10(17)7-5-9)14-15-13(16)20-8-11(18)19-2/h4-7,17H,3,8H2,1-2H3.
What are the key properties of methyl 2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 293.35 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 865948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).