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

C18H10ClF4N3S — CID 46226942

IUPAC3-(2,4-difluorophenyl)-6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride
SMILESCl.Fc1ccc(Sc2ccc3nnc(-c4ccc(F)cc4F)n3c2)c(F)c1
InChIInChI=1S/C18H9F4N3S.ClH/c19-10-1-4-13(14(21)7-10)18-24-23-17-6-3-12(9-25(17)18)26-16-5-2-11(20)8-15(16)22;/h1-9H;1H
InChIKeyGLCCWLGLKDXCJY-UHFFFAOYSA-N
MW411.81 g/mol
LogP5.53
Rot. Bonds3

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

3-(2,4-difluorophenyl)-6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride (PubChem CID 46226942) has the molecular formula C18H10ClF4N3S and a molecular weight of 411.81 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride
PubChem CID46226942
Molecular FormulaC18H10ClF4N3S
Molecular Weight411.81 g/mol
Exact Mass411.02
IUPAC Name3-(2,4-difluorophenyl)-6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride
SMILESCl.Fc1ccc(Sc2ccc3nnc(-c4ccc(F)cc4F)n3c2)c(F)c1
InChIInChI=1S/C18H9F4N3S.ClH/c19-10-1-4-13(14(21)7-10)18-24-23-17-6-3-12(9-25(17)18)26-16-5-2-11(20)8-15(16)22;/h1-9H;1H
InChIKeyGLCCWLGLKDXCJY-UHFFFAOYSA-N
XLogP5.53
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.81
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride?
The IUPAC name of 3-(2,4-difluorophenyl)-6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride (CID 46226942) is 3-(2,4-difluorophenyl)-6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride.
What is the SMILES notation for 3-(2,4-difluorophenyl)-6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride?
The canonical SMILES for 3-(2,4-difluorophenyl)-6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride is Cl.Fc1ccc(Sc2ccc3nnc(-c4ccc(F)cc4F)n3c2)c(F)c1.
What is the InChIKey of 3-(2,4-difluorophenyl)-6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride?
The InChIKey is GLCCWLGLKDXCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F4N3S.ClH/c19-10-1-4-13(14(21)7-10)18-24-23-17-6-3-12(9-25(17)18)26-16-5-2-11(20)8-15(16)22;/h1-9H;1H.
What are the key properties of 3-(2,4-difluorophenyl)-6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride?
3-(2,4-difluorophenyl)-6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride has a molecular weight of 411.81 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride is sourced from PubChem (CID 46226942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).