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

C19H13ClF2N4OS — CID 46226958

IUPAC3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzamide;hydrochloride
SMILESCl.NC(=O)c1cccc(-c2nnc3ccc(Sc4ccc(F)cc4F)cn23)c1
InChIInChI=1S/C19H12F2N4OS.ClH/c20-13-4-6-16(15(21)9-13)27-14-5-7-17-23-24-19(25(17)10-14)12-3-1-2-11(8-12)18(22)26;/h1-10H,(H2,22,26);1H
InChIKeyPEHVIWSYHKZEHQ-UHFFFAOYSA-N
MW418.86 g/mol
LogP4.35
Rot. Bonds4

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

3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzamide;hydrochloride (PubChem CID 46226958) has the molecular formula C19H13ClF2N4OS and a molecular weight of 418.86 g/mol. Its IUPAC name is 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzamide;hydrochloride.

Molecular Properties

Compound Name3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzamide;hydrochloride
PubChem CID46226958
Molecular FormulaC19H13ClF2N4OS
Molecular Weight418.86 g/mol
Exact Mass418.05
IUPAC Name3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzamide;hydrochloride
SMILESCl.NC(=O)c1cccc(-c2nnc3ccc(Sc4ccc(F)cc4F)cn23)c1
InChIInChI=1S/C19H12F2N4OS.ClH/c20-13-4-6-16(15(21)9-13)27-14-5-7-17-23-24-19(25(17)10-14)12-3-1-2-11(8-12)18(22)26;/h1-10H,(H2,22,26);1H
InChIKeyPEHVIWSYHKZEHQ-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 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzamide;hydrochloride?
The IUPAC name of 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzamide;hydrochloride (CID 46226958) is 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzamide;hydrochloride.
What is the SMILES notation for 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzamide;hydrochloride?
The canonical SMILES for 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzamide;hydrochloride is Cl.NC(=O)c1cccc(-c2nnc3ccc(Sc4ccc(F)cc4F)cn23)c1.
What is the InChIKey of 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzamide;hydrochloride?
The InChIKey is PEHVIWSYHKZEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F2N4OS.ClH/c20-13-4-6-16(15(21)9-13)27-14-5-7-17-23-24-19(25(17)10-14)12-3-1-2-11(8-12)18(22)26;/h1-10H,(H2,22,26);1H.
What are the key properties of 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzamide;hydrochloride?
3-[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 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzamide;hydrochloride is sourced from PubChem (CID 46226958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).