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

C15H9ClF5N3OS — CID 60558956

IUPAC8-chloro-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESFC(F)Oc1ccc(CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)cc1
InChIInChI=1S/C15H9ClF5N3OS/c16-11-5-9(15(19,20)21)6-24-12(11)22-23-14(24)26-7-8-1-3-10(4-2-8)25-13(17)18/h1-6,13H,7H2
InChIKeyUZDZHVCPWAZUBL-UHFFFAOYSA-N
MW409.77 g/mol
LogP5.30
Rot. Bonds5

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

8-chloro-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 60558956) has the molecular formula C15H9ClF5N3OS and a molecular weight of 409.77 g/mol. Its IUPAC name is 8-chloro-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name8-chloro-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID60558956
Molecular FormulaC15H9ClF5N3OS
Molecular Weight409.77 g/mol
Exact Mass409.01
IUPAC Name8-chloro-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESFC(F)Oc1ccc(CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)cc1
InChIInChI=1S/C15H9ClF5N3OS/c16-11-5-9(15(19,20)21)6-24-12(11)22-23-14(24)26-7-8-1-3-10(4-2-8)25-13(17)18/h1-6,13H,7H2
InChIKeyUZDZHVCPWAZUBL-UHFFFAOYSA-N
XLogP5.30
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.77
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 8-chloro-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 60558956) is 8-chloro-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 8-chloro-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 8-chloro-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is FC(F)Oc1ccc(CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)cc1.
What is the InChIKey of 8-chloro-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is UZDZHVCPWAZUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF5N3OS/c16-11-5-9(15(19,20)21)6-24-12(11)22-23-14(24)26-7-8-1-3-10(4-2-8)25-13(17)18/h1-6,13H,7H2.
What are the key properties of 8-chloro-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
8-chloro-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 409.77 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 60558956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).