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

C20H15ClF2N4OS — CID 46226947

IUPAC4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-methylbenzamide;hydrochloride
SMILESCNC(=O)c1ccc(-c2nnc3ccc(Sc4ccc(F)cc4F)cn23)cc1.Cl
InChIInChI=1S/C20H14F2N4OS.ClH/c1-23-20(27)13-4-2-12(3-5-13)19-25-24-18-9-7-15(11-26(18)19)28-17-8-6-14(21)10-16(17)22;/h2-11H,1H3,(H,23,27);1H
InChIKeyHNJSOJMDGRVCPG-UHFFFAOYSA-N
MW432.88 g/mol
LogP4.61
Rot. Bonds4

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

4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-methylbenzamide;hydrochloride (PubChem CID 46226947) has the molecular formula C20H15ClF2N4OS and a molecular weight of 432.88 g/mol. Its IUPAC name is 4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-methylbenzamide;hydrochloride.

Molecular Properties

Compound Name4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-methylbenzamide;hydrochloride
PubChem CID46226947
Molecular FormulaC20H15ClF2N4OS
Molecular Weight432.88 g/mol
Exact Mass432.06
IUPAC Name4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-methylbenzamide;hydrochloride
SMILESCNC(=O)c1ccc(-c2nnc3ccc(Sc4ccc(F)cc4F)cn23)cc1.Cl
InChIInChI=1S/C20H14F2N4OS.ClH/c1-23-20(27)13-4-2-12(3-5-13)19-25-24-18-9-7-15(11-26(18)19)28-17-8-6-14(21)10-16(17)22;/h2-11H,1H3,(H,23,27);1H
InChIKeyHNJSOJMDGRVCPG-UHFFFAOYSA-N
XLogP4.61
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.88
LogP ≤ 54.61
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]-N-methylbenzamide;hydrochloride?
The IUPAC name of 4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-methylbenzamide;hydrochloride (CID 46226947) is 4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-methylbenzamide;hydrochloride.
What is the SMILES notation for 4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-methylbenzamide;hydrochloride?
The canonical SMILES for 4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-methylbenzamide;hydrochloride is CNC(=O)c1ccc(-c2nnc3ccc(Sc4ccc(F)cc4F)cn23)cc1.Cl.
What is the InChIKey of 4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-methylbenzamide;hydrochloride?
The InChIKey is HNJSOJMDGRVCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N4OS.ClH/c1-23-20(27)13-4-2-12(3-5-13)19-25-24-18-9-7-15(11-26(18)19)28-17-8-6-14(21)10-16(17)22;/h2-11H,1H3,(H,23,27);1H.
What are the key properties of 4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-methylbenzamide;hydrochloride?
4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-methylbenzamide;hydrochloride has a molecular weight of 432.88 g/mol, XLogP of 4.61, 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]-N-methylbenzamide;hydrochloride is sourced from PubChem (CID 46226947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).