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

C17H23N3O3S — CID 17268967

IUPACethyl 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(COc2ccc(C(C)C)cc2)n1C
InChIInChI=1S/C17H23N3O3S/c1-5-22-16(21)11-24-17-19-18-15(20(17)4)10-23-14-8-6-13(7-9-14)12(2)3/h6-9,12H,5,10-11H2,1-4H3
InChIKeyCQHBMCCOONCOJG-UHFFFAOYSA-N
MW349.46 g/mol
LogP3.17
Rot. Bonds8

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

ethyl 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 17268967) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is ethyl 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID17268967
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Nameethyl 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(COc2ccc(C(C)C)cc2)n1C
InChIInChI=1S/C17H23N3O3S/c1-5-22-16(21)11-24-17-19-18-15(20(17)4)10-23-14-8-6-13(7-9-14)12(2)3/h6-9,12H,5,10-11H2,1-4H3
InChIKeyCQHBMCCOONCOJG-UHFFFAOYSA-N
XLogP3.17
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 17268967) is ethyl 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(COc2ccc(C(C)C)cc2)n1C.
What is the InChIKey of ethyl 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is CQHBMCCOONCOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-5-22-16(21)11-24-17-19-18-15(20(17)4)10-23-14-8-6-13(7-9-14)12(2)3/h6-9,12H,5,10-11H2,1-4H3.
What are the key properties of ethyl 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 349.46 g/mol, XLogP of 3.17, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 17268967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).