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

C19H12ClF2N3O2S — CID 46226959

IUPAC4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(-c2nnc3ccc(Sc4ccc(F)cc4F)cn23)cc1
InChIInChI=1S/C19H11F2N3O2S.ClH/c20-13-5-7-16(15(21)9-13)27-14-6-8-17-22-23-18(24(17)10-14)11-1-3-12(4-2-11)19(25)26;/h1-10H,(H,25,26);1H
InChIKeyKODGLCWFMYSRCF-UHFFFAOYSA-N
MW419.84 g/mol
LogP4.95
Rot. Bonds4

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

4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoic acid;hydrochloride (PubChem CID 46226959) has the molecular formula C19H12ClF2N3O2S and a molecular weight of 419.84 g/mol. Its IUPAC name is 4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoic acid;hydrochloride
PubChem CID46226959
Molecular FormulaC19H12ClF2N3O2S
Molecular Weight419.84 g/mol
Exact Mass419.03
IUPAC Name4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(-c2nnc3ccc(Sc4ccc(F)cc4F)cn23)cc1
InChIInChI=1S/C19H11F2N3O2S.ClH/c20-13-5-7-16(15(21)9-13)27-14-6-8-17-22-23-18(24(17)10-14)11-1-3-12(4-2-11)19(25)26;/h1-10H,(H,25,26);1H
InChIKeyKODGLCWFMYSRCF-UHFFFAOYSA-N
XLogP4.95
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.84
LogP ≤ 54.95
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]benzoic acid;hydrochloride?
The IUPAC name of 4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoic acid;hydrochloride (CID 46226959) is 4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoic acid;hydrochloride is Cl.O=C(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]benzoic acid;hydrochloride?
The InChIKey is KODGLCWFMYSRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F2N3O2S.ClH/c20-13-5-7-16(15(21)9-13)27-14-6-8-17-22-23-18(24(17)10-14)11-1-3-12(4-2-11)19(25)26;/h1-10H,(H,25,26);1H.
What are the key properties of 4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoic acid;hydrochloride?
4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoic acid;hydrochloride has a molecular weight of 419.84 g/mol, XLogP of 4.95, 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]benzoic acid;hydrochloride is sourced from PubChem (CID 46226959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).