methyl 5-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate

C14H9ClF3N3O3S — CID 7870643

IUPACmethyl 5-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)o1
InChIInChI=1S/C14H9ClF3N3O3S/c1-23-12(22)10-3-2-8(24-10)6-25-13-20-19-11-9(15)4-7(5-21(11)13)14(16,17)18/h2-5H,6H2,1H3
InChIKeyGZVLXLXBEGFENW-UHFFFAOYSA-N
MW391.76 g/mol
LogP4.07
Rot. Bonds4

About methyl 5-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate

methyl 5-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate (PubChem CID 7870643) has the molecular formula C14H9ClF3N3O3S and a molecular weight of 391.76 g/mol. Its IUPAC name is methyl 5-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate
PubChem CID7870643
Molecular FormulaC14H9ClF3N3O3S
Molecular Weight391.76 g/mol
Exact Mass391.00
IUPAC Namemethyl 5-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)o1
InChIInChI=1S/C14H9ClF3N3O3S/c1-23-12(22)10-3-2-8(24-10)6-25-13-20-19-11-9(15)4-7(5-21(11)13)14(16,17)18/h2-5H,6H2,1H3
InChIKeyGZVLXLXBEGFENW-UHFFFAOYSA-N
XLogP4.07
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.76
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate (CID 7870643) is methyl 5-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)o1.
What is the InChIKey of methyl 5-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate?
The InChIKey is GZVLXLXBEGFENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3N3O3S/c1-23-12(22)10-3-2-8(24-10)6-25-13-20-19-11-9(15)4-7(5-21(11)13)14(16,17)18/h2-5H,6H2,1H3.
What are the key properties of methyl 5-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate?
methyl 5-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate has a molecular weight of 391.76 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 7870643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).