3-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propylsulfanyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

C20H20F5N5S — CID 14126753

IUPAC3-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propylsulfanyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESFc1ccc(N2CCN(CCCSc3nnc4c(C(F)(F)F)cccn34)CC2)c(F)c1
InChIInChI=1S/C20H20F5N5S/c21-14-4-5-17(16(22)13-14)29-10-8-28(9-11-29)6-2-12-31-19-27-26-18-15(20(23,24)25)3-1-7-30(18)19/h1,3-5,7,13H,2,6,8-12H2
InChIKeySYYXIFPYBPWAQN-UHFFFAOYSA-N
MW457.47 g/mol
LogP4.33
Rot. Bonds6

About 3-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propylsulfanyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

3-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propylsulfanyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 14126753) has the molecular formula C20H20F5N5S and a molecular weight of 457.47 g/mol. Its IUPAC name is 3-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propylsulfanyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propylsulfanyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID14126753
Molecular FormulaC20H20F5N5S
Molecular Weight457.47 g/mol
Exact Mass457.14
IUPAC Name3-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propylsulfanyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESFc1ccc(N2CCN(CCCSc3nnc4c(C(F)(F)F)cccn34)CC2)c(F)c1
InChIInChI=1S/C20H20F5N5S/c21-14-4-5-17(16(22)13-14)29-10-8-28(9-11-29)6-2-12-31-19-27-26-18-15(20(23,24)25)3-1-7-30(18)19/h1,3-5,7,13H,2,6,8-12H2
InChIKeySYYXIFPYBPWAQN-UHFFFAOYSA-N
XLogP4.33
TPSA36.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propylsulfanyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propylsulfanyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 14126753) is 3-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propylsulfanyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propylsulfanyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propylsulfanyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is Fc1ccc(N2CCN(CCCSc3nnc4c(C(F)(F)F)cccn34)CC2)c(F)c1.
What is the InChIKey of 3-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propylsulfanyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is SYYXIFPYBPWAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F5N5S/c21-14-4-5-17(16(22)13-14)29-10-8-28(9-11-29)6-2-12-31-19-27-26-18-15(20(23,24)25)3-1-7-30(18)19/h1,3-5,7,13H,2,6,8-12H2.
What are the key properties of 3-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propylsulfanyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
3-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propylsulfanyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 457.47 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propylsulfanyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 14126753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).