ethyl 5-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate

C15H12F3N3O3S — CID 44774774

IUPACethyl 5-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(CSc2nnc3ccc(C(F)(F)F)cn23)o1
InChIInChI=1S/C15H12F3N3O3S/c1-2-23-13(22)11-5-4-10(24-11)8-25-14-20-19-12-6-3-9(7-21(12)14)15(16,17)18/h3-7H,2,8H2,1H3
InChIKeyZHPIHROWJHRNKR-UHFFFAOYSA-N
MW371.34 g/mol
LogP3.81
Rot. Bonds5

About ethyl 5-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate

ethyl 5-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate (PubChem CID 44774774) has the molecular formula C15H12F3N3O3S and a molecular weight of 371.34 g/mol. Its IUPAC name is ethyl 5-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate
PubChem CID44774774
Molecular FormulaC15H12F3N3O3S
Molecular Weight371.34 g/mol
Exact Mass371.06
IUPAC Nameethyl 5-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(CSc2nnc3ccc(C(F)(F)F)cn23)o1
InChIInChI=1S/C15H12F3N3O3S/c1-2-23-13(22)11-5-4-10(24-11)8-25-14-20-19-12-6-3-9(7-21(12)14)15(16,17)18/h3-7H,2,8H2,1H3
InChIKeyZHPIHROWJHRNKR-UHFFFAOYSA-N
XLogP3.81
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 5-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 7870643
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 32661092
ethyl 5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylate
CID 660624
2-methyl-1-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propan-2-ol
CID 110932451
N-(3,5-dimethylphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 44773888
N-(5-methyl-1,2-oxazol-3-yl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 31611068
N-[2-(4-ethoxyphenoxy)ethyl]-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 31613632
3-[(2,4-dichlorophenyl)methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 31609642
N-carbamoyl-4-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]butanamide
CID 47091870
1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanone
CID 31612206
N-cyclopropyl-N-(2-methylpropyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 87019355
ethyl 5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
CID 740366

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of ethyl 5-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate (CID 44774774) is ethyl 5-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for ethyl 5-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for ethyl 5-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate is CCOC(=O)c1ccc(CSc2nnc3ccc(C(F)(F)F)cn23)o1.
What is the InChIKey of ethyl 5-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate?
The InChIKey is ZHPIHROWJHRNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O3S/c1-2-23-13(22)11-5-4-10(24-11)8-25-14-20-19-12-6-3-9(7-21(12)14)15(16,17)18/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 5-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate?
ethyl 5-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate has a molecular weight of 371.34 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 44774774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).