1-[3-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethanol

C20H23F2N5OS — CID 19837157

IUPAC1-[3-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethanol
SMILESCC(O)c1cccn2c(SCCN3CCN(c4ccc(F)cc4F)CC3)nnc12
InChIInChI=1S/C20H23F2N5OS/c1-14(28)16-3-2-6-27-19(16)23-24-20(27)29-12-11-25-7-9-26(10-8-25)18-5-4-15(21)13-17(18)22/h2-6,13-14,28H,7-12H2,1H3
InChIKeySHEQFVFOLHXVJE-UHFFFAOYSA-N
MW419.50 g/mol
LogP2.98
Rot. Bonds6

About 1-[3-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethanol

1-[3-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethanol (PubChem CID 19837157) has the molecular formula C20H23F2N5OS and a molecular weight of 419.50 g/mol. Its IUPAC name is 1-[3-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethanol.

Molecular Properties

Compound Name1-[3-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethanol
PubChem CID19837157
Molecular FormulaC20H23F2N5OS
Molecular Weight419.50 g/mol
Exact Mass419.16
IUPAC Name1-[3-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethanol
SMILESCC(O)c1cccn2c(SCCN3CCN(c4ccc(F)cc4F)CC3)nnc12
InChIInChI=1S/C20H23F2N5OS/c1-14(28)16-3-2-6-27-19(16)23-24-20(27)29-12-11-25-7-9-26(10-8-25)18-5-4-15(21)13-17(18)22/h2-6,13-14,28H,7-12H2,1H3
InChIKeySHEQFVFOLHXVJE-UHFFFAOYSA-N
XLogP2.98
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propylsulfanyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 14126753
1-(2,4-difluorophenyl)-4-hexylpiperazine
CID 59254947
2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl carbamate
CID 175030898
1-benzyl-4-(2,4-difluorophenyl)piperazine
CID 110454865
1-(2,4-difluorophenyl)-4-propylpiperazine;2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione
CID 70394978
1-(2,4-difluorophenyl)-4-propan-2-ylpiperazine
CID 20613804
2-[4-[2-(1-aminoethyl)-4-fluorophenyl]piperazin-1-yl]ethanol
CID 43592142
1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethanol
CID 43505896
(1S)-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethanol
CID 78939132
1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]ethanol
CID 43592199
1-[2-(4-propylpiperazin-1-yl)phenyl]ethanol
CID 43510167
(1S)-1-[5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanol
CID 78939384

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethanol?
The IUPAC name of 1-[3-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethanol (CID 19837157) is 1-[3-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethanol.
What is the SMILES notation for 1-[3-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethanol?
The canonical SMILES for 1-[3-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethanol is CC(O)c1cccn2c(SCCN3CCN(c4ccc(F)cc4F)CC3)nnc12.
What is the InChIKey of 1-[3-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethanol?
The InChIKey is SHEQFVFOLHXVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N5OS/c1-14(28)16-3-2-6-27-19(16)23-24-20(27)29-12-11-25-7-9-26(10-8-25)18-5-4-15(21)13-17(18)22/h2-6,13-14,28H,7-12H2,1H3.
What are the key properties of 1-[3-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethanol?
1-[3-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethanol has a molecular weight of 419.50 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]ethanol is sourced from PubChem (CID 19837157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).