methyl 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoate

C20H13F2N3O2S — CID 11538523

IUPACmethyl 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nnc3ccc(Sc4ccc(F)cc4F)cn23)c1
InChIInChI=1S/C20H13F2N3O2S/c1-27-20(26)13-4-2-3-12(9-13)19-24-23-18-8-6-15(11-25(18)19)28-17-7-5-14(21)10-16(17)22/h2-11H,1H3
InChIKeyCRZMNQPMOPBAMT-UHFFFAOYSA-N
MW397.41 g/mol
LogP4.61
Rot. Bonds4

About methyl 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoate

methyl 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoate (PubChem CID 11538523) has the molecular formula C20H13F2N3O2S and a molecular weight of 397.41 g/mol. Its IUPAC name is methyl 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoate
PubChem CID11538523
Molecular FormulaC20H13F2N3O2S
Molecular Weight397.41 g/mol
Exact Mass397.07
IUPAC Namemethyl 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nnc3ccc(Sc4ccc(F)cc4F)cn23)c1
InChIInChI=1S/C20H13F2N3O2S/c1-27-20(26)13-4-2-3-12(9-13)19-24-23-18-8-6-15(11-25(18)19)28-17-7-5-14(21)10-16(17)22/h2-11H,1H3
InChIKeyCRZMNQPMOPBAMT-UHFFFAOYSA-N
XLogP4.61
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoate?
The IUPAC name of methyl 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoate (CID 11538523) is methyl 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoate.
What is the SMILES notation for methyl 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoate?
The canonical SMILES for methyl 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoate is COC(=O)c1cccc(-c2nnc3ccc(Sc4ccc(F)cc4F)cn23)c1.
What is the InChIKey of methyl 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoate?
The InChIKey is CRZMNQPMOPBAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N3O2S/c1-27-20(26)13-4-2-3-12(9-13)19-24-23-18-8-6-15(11-25(18)19)28-17-7-5-14(21)10-16(17)22/h2-11H,1H3.
What are the key properties of methyl 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoate?
methyl 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoate has a molecular weight of 397.41 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoate is sourced from PubChem (CID 11538523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).