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

C21H17ClF2N4OS — CID 46226955

IUPAC3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N,4-dimethylbenzamide;hydrochloride
SMILESCNC(=O)c1ccc(C)c(-c2nnc3ccc(Sc4ccc(F)cc4F)cn23)c1.Cl
InChIInChI=1S/C21H16F2N4OS.ClH/c1-12-3-4-13(21(28)24-2)9-16(12)20-26-25-19-8-6-15(11-27(19)20)29-18-7-5-14(22)10-17(18)23;/h3-11H,1-2H3,(H,24,28);1H
InChIKeyPUAOVFXYYJCZRD-UHFFFAOYSA-N
MW446.91 g/mol
LogP4.92
Rot. Bonds4

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

3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N,4-dimethylbenzamide;hydrochloride (PubChem CID 46226955) has the molecular formula C21H17ClF2N4OS and a molecular weight of 446.91 g/mol. Its IUPAC name is 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N,4-dimethylbenzamide;hydrochloride.

Molecular Properties

Compound Name3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N,4-dimethylbenzamide;hydrochloride
PubChem CID46226955
Molecular FormulaC21H17ClF2N4OS
Molecular Weight446.91 g/mol
Exact Mass446.08
IUPAC Name3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N,4-dimethylbenzamide;hydrochloride
SMILESCNC(=O)c1ccc(C)c(-c2nnc3ccc(Sc4ccc(F)cc4F)cn23)c1.Cl
InChIInChI=1S/C21H16F2N4OS.ClH/c1-12-3-4-13(21(28)24-2)9-16(12)20-26-25-19-8-6-15(11-27(19)20)29-18-7-5-14(22)10-17(18)23;/h3-11H,1-2H3,(H,24,28);1H
InChIKeyPUAOVFXYYJCZRD-UHFFFAOYSA-N
XLogP4.92
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 54.92
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]-N,4-dimethylbenzamide;hydrochloride?
The IUPAC name of 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N,4-dimethylbenzamide;hydrochloride (CID 46226955) is 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N,4-dimethylbenzamide;hydrochloride.
What is the SMILES notation for 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N,4-dimethylbenzamide;hydrochloride?
The canonical SMILES for 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N,4-dimethylbenzamide;hydrochloride is CNC(=O)c1ccc(C)c(-c2nnc3ccc(Sc4ccc(F)cc4F)cn23)c1.Cl.
What is the InChIKey of 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N,4-dimethylbenzamide;hydrochloride?
The InChIKey is PUAOVFXYYJCZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4OS.ClH/c1-12-3-4-13(21(28)24-2)9-16(12)20-26-25-19-8-6-15(11-27(19)20)29-18-7-5-14(22)10-17(18)23;/h3-11H,1-2H3,(H,24,28);1H.
What are the key properties of 3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N,4-dimethylbenzamide;hydrochloride?
3-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N,4-dimethylbenzamide;hydrochloride has a molecular weight of 446.91 g/mol, XLogP of 4.92, 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]-N,4-dimethylbenzamide;hydrochloride is sourced from PubChem (CID 46226955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).