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

C16H21N3O3S — CID 865719

IUPACpropan-2-yl 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(SCC(=O)OC(C)C)nnc1-c1ccccc1OC
InChIInChI=1S/C16H21N3O3S/c1-5-19-15(12-8-6-7-9-13(12)21-4)17-18-16(19)23-10-14(20)22-11(2)3/h6-9,11H,5,10H2,1-4H3
InChIKeyWFCODXPTVNHHGA-UHFFFAOYSA-N
MW335.43 g/mol
LogP3.02
Rot. Bonds7

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

propan-2-yl 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 865719) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is propan-2-yl 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID865719
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Namepropan-2-yl 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(SCC(=O)OC(C)C)nnc1-c1ccccc1OC
InChIInChI=1S/C16H21N3O3S/c1-5-19-15(12-8-6-7-9-13(12)21-4)17-18-16(19)23-10-14(20)22-11(2)3/h6-9,11H,5,10H2,1-4H3
InChIKeyWFCODXPTVNHHGA-UHFFFAOYSA-N
XLogP3.02
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 865719) is propan-2-yl 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is CCn1c(SCC(=O)OC(C)C)nnc1-c1ccccc1OC.
What is the InChIKey of propan-2-yl 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is WFCODXPTVNHHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-5-19-15(12-8-6-7-9-13(12)21-4)17-18-16(19)23-10-14(20)22-11(2)3/h6-9,11H,5,10H2,1-4H3.
What are the key properties of propan-2-yl 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
propan-2-yl 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 335.43 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 865719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).