6-(2,4-difluorophenyl)sulfanyl-3-(4-ethenylphenyl)-[1,2,4]triazolo[4,3-a]pyridine

C20H13F2N3S — CID 11545099

IUPAC6-(2,4-difluorophenyl)sulfanyl-3-(4-ethenylphenyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESC=Cc1ccc(-c2nnc3ccc(Sc4ccc(F)cc4F)cn23)cc1
InChIInChI=1S/C20H13F2N3S/c1-2-13-3-5-14(6-4-13)20-24-23-19-10-8-16(12-25(19)20)26-18-9-7-15(21)11-17(18)22/h2-12H,1H2
InChIKeyGMYBAMFBGXKDBP-UHFFFAOYSA-N
MW365.41 g/mol
LogP5.47
Rot. Bonds4

About 6-(2,4-difluorophenyl)sulfanyl-3-(4-ethenylphenyl)-[1,2,4]triazolo[4,3-a]pyridine

6-(2,4-difluorophenyl)sulfanyl-3-(4-ethenylphenyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 11545099) has the molecular formula C20H13F2N3S and a molecular weight of 365.41 g/mol. Its IUPAC name is 6-(2,4-difluorophenyl)sulfanyl-3-(4-ethenylphenyl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name6-(2,4-difluorophenyl)sulfanyl-3-(4-ethenylphenyl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID11545099
Molecular FormulaC20H13F2N3S
Molecular Weight365.41 g/mol
Exact Mass365.08
IUPAC Name6-(2,4-difluorophenyl)sulfanyl-3-(4-ethenylphenyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESC=Cc1ccc(-c2nnc3ccc(Sc4ccc(F)cc4F)cn23)cc1
InChIInChI=1S/C20H13F2N3S/c1-2-13-3-5-14(6-4-13)20-24-23-19-10-8-16(12-25(19)20)26-18-9-7-15(21)11-17(18)22/h2-12H,1H2
InChIKeyGMYBAMFBGXKDBP-UHFFFAOYSA-N
XLogP5.47
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.41
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluorophenyl)sulfanyl-3-(4-ethenylphenyl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 6-(2,4-difluorophenyl)sulfanyl-3-(4-ethenylphenyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 11545099) is 6-(2,4-difluorophenyl)sulfanyl-3-(4-ethenylphenyl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 6-(2,4-difluorophenyl)sulfanyl-3-(4-ethenylphenyl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 6-(2,4-difluorophenyl)sulfanyl-3-(4-ethenylphenyl)-[1,2,4]triazolo[4,3-a]pyridine is C=Cc1ccc(-c2nnc3ccc(Sc4ccc(F)cc4F)cn23)cc1.
What is the InChIKey of 6-(2,4-difluorophenyl)sulfanyl-3-(4-ethenylphenyl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is GMYBAMFBGXKDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N3S/c1-2-13-3-5-14(6-4-13)20-24-23-19-10-8-16(12-25(19)20)26-18-9-7-15(21)11-17(18)22/h2-12H,1H2.
What are the key properties of 6-(2,4-difluorophenyl)sulfanyl-3-(4-ethenylphenyl)-[1,2,4]triazolo[4,3-a]pyridine?
6-(2,4-difluorophenyl)sulfanyl-3-(4-ethenylphenyl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 365.41 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-difluorophenyl)sulfanyl-3-(4-ethenylphenyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 11545099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).