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

C19H19ClF2N4O2S — CID 11568398

IUPAC1-[4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]-2-hydroxyethanone;hydrochloride
SMILESCl.O=C(CO)N1CCC(c2nnc3ccc(Sc4ccc(F)cc4F)cn23)CC1
InChIInChI=1S/C19H18F2N4O2S.ClH/c20-13-1-3-16(15(21)9-13)28-14-2-4-17-22-23-19(25(17)10-14)12-5-7-24(8-6-12)18(27)11-26;/h1-4,9-10,12,26H,5-8,11H2;1H
InChIKeyFBUGAALXXLZBDF-UHFFFAOYSA-N
MW440.90 g/mol
LogP3.28
Rot. Bonds4

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

1-[4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]-2-hydroxyethanone;hydrochloride (PubChem CID 11568398) has the molecular formula C19H19ClF2N4O2S and a molecular weight of 440.90 g/mol. Its IUPAC name is 1-[4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]-2-hydroxyethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]-2-hydroxyethanone;hydrochloride
PubChem CID11568398
Molecular FormulaC19H19ClF2N4O2S
Molecular Weight440.90 g/mol
Exact Mass440.09
IUPAC Name1-[4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]-2-hydroxyethanone;hydrochloride
SMILESCl.O=C(CO)N1CCC(c2nnc3ccc(Sc4ccc(F)cc4F)cn23)CC1
InChIInChI=1S/C19H18F2N4O2S.ClH/c20-13-1-3-16(15(21)9-13)28-14-2-4-17-22-23-19(25(17)10-14)12-5-7-24(8-6-12)18(27)11-26;/h1-4,9-10,12,26H,5-8,11H2;1H
InChIKeyFBUGAALXXLZBDF-UHFFFAOYSA-N
XLogP3.28
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.90
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]-2-hydroxyethanone;hydrochloride?
The IUPAC name of 1-[4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]-2-hydroxyethanone;hydrochloride (CID 11568398) is 1-[4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]-2-hydroxyethanone;hydrochloride.
What is the SMILES notation for 1-[4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]-2-hydroxyethanone;hydrochloride?
The canonical SMILES for 1-[4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]-2-hydroxyethanone;hydrochloride is Cl.O=C(CO)N1CCC(c2nnc3ccc(Sc4ccc(F)cc4F)cn23)CC1.
What is the InChIKey of 1-[4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]-2-hydroxyethanone;hydrochloride?
The InChIKey is FBUGAALXXLZBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O2S.ClH/c20-13-1-3-16(15(21)9-13)28-14-2-4-17-22-23-19(25(17)10-14)12-5-7-24(8-6-12)18(27)11-26;/h1-4,9-10,12,26H,5-8,11H2;1H.
What are the key properties of 1-[4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]-2-hydroxyethanone;hydrochloride?
1-[4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]-2-hydroxyethanone;hydrochloride has a molecular weight of 440.90 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]-2-hydroxyethanone;hydrochloride is sourced from PubChem (CID 11568398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).