8-chloro-3-cyclopentylsulfanyl-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

C12H11ClF3N3S — CID 60617529

IUPAC8-chloro-3-cyclopentylsulfanyl-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESFC(F)(F)c1cc(Cl)c2nnc(SC3CCCC3)n2c1
InChIInChI=1S/C12H11ClF3N3S/c13-9-5-7(12(14,15)16)6-19-10(9)17-18-11(19)20-8-3-1-2-4-8/h5-6,8H,1-4H2
InChIKeyBMKNZJRMPZNYEU-UHFFFAOYSA-N
MW321.76 g/mol
LogP4.44
Rot. Bonds2

About 8-chloro-3-cyclopentylsulfanyl-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

8-chloro-3-cyclopentylsulfanyl-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 60617529) has the molecular formula C12H11ClF3N3S and a molecular weight of 321.76 g/mol. Its IUPAC name is 8-chloro-3-cyclopentylsulfanyl-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name8-chloro-3-cyclopentylsulfanyl-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID60617529
Molecular FormulaC12H11ClF3N3S
Molecular Weight321.76 g/mol
Exact Mass321.03
IUPAC Name8-chloro-3-cyclopentylsulfanyl-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESFC(F)(F)c1cc(Cl)c2nnc(SC3CCCC3)n2c1
InChIInChI=1S/C12H11ClF3N3S/c13-9-5-7(12(14,15)16)6-19-10(9)17-18-11(19)20-8-3-1-2-4-8/h5-6,8H,1-4H2
InChIKeyBMKNZJRMPZNYEU-UHFFFAOYSA-N
XLogP4.44
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-cyclopentylsulfanyl-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 8-chloro-3-cyclopentylsulfanyl-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 60617529) is 8-chloro-3-cyclopentylsulfanyl-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 8-chloro-3-cyclopentylsulfanyl-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 8-chloro-3-cyclopentylsulfanyl-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is FC(F)(F)c1cc(Cl)c2nnc(SC3CCCC3)n2c1.
What is the InChIKey of 8-chloro-3-cyclopentylsulfanyl-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is BMKNZJRMPZNYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3N3S/c13-9-5-7(12(14,15)16)6-19-10(9)17-18-11(19)20-8-3-1-2-4-8/h5-6,8H,1-4H2.
What are the key properties of 8-chloro-3-cyclopentylsulfanyl-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
8-chloro-3-cyclopentylsulfanyl-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 321.76 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-cyclopentylsulfanyl-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 60617529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).