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

C19H13ClF2N4OS — CID 46226941

IUPAC4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzamide;hydrochloride
SMILESCl.NC(=O)c1ccc(-c2nnc3ccc(Sc4ccc(F)cc4F)cn23)cc1
InChIInChI=1S/C19H12F2N4OS.ClH/c20-13-5-7-16(15(21)9-13)27-14-6-8-17-23-24-19(25(17)10-14)12-3-1-11(2-4-12)18(22)26;/h1-10H,(H2,22,26);1H
InChIKeyLLDRSXVFNGFBIZ-UHFFFAOYSA-N
MW418.86 g/mol
LogP4.35
Rot. Bonds4

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

4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzamide;hydrochloride (PubChem CID 46226941) has the molecular formula C19H13ClF2N4OS and a molecular weight of 418.86 g/mol. Its IUPAC name is 4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzamide;hydrochloride
PubChem CID46226941
Molecular FormulaC19H13ClF2N4OS
Molecular Weight418.86 g/mol
Exact Mass418.05
IUPAC Name4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzamide;hydrochloride
SMILESCl.NC(=O)c1ccc(-c2nnc3ccc(Sc4ccc(F)cc4F)cn23)cc1
InChIInChI=1S/C19H12F2N4OS.ClH/c20-13-5-7-16(15(21)9-13)27-14-6-8-17-23-24-19(25(17)10-14)12-3-1-11(2-4-12)18(22)26;/h1-10H,(H2,22,26);1H
InChIKeyLLDRSXVFNGFBIZ-UHFFFAOYSA-N
XLogP4.35
TPSA73.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzamide;hydrochloride?
The IUPAC name of 4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzamide;hydrochloride (CID 46226941) is 4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzamide;hydrochloride.
What is the SMILES notation for 4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzamide;hydrochloride?
The canonical SMILES for 4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzamide;hydrochloride is Cl.NC(=O)c1ccc(-c2nnc3ccc(Sc4ccc(F)cc4F)cn23)cc1.
What is the InChIKey of 4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzamide;hydrochloride?
The InChIKey is LLDRSXVFNGFBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F2N4OS.ClH/c20-13-5-7-16(15(21)9-13)27-14-6-8-17-23-24-19(25(17)10-14)12-3-1-11(2-4-12)18(22)26;/h1-10H,(H2,22,26);1H.
What are the key properties of 4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzamide;hydrochloride?
4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzamide;hydrochloride has a molecular weight of 418.86 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzamide;hydrochloride is sourced from PubChem (CID 46226941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).