3-(2,2-difluoro-1,3-benzodioxol-4-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

C14H6F5N3O2 — CID 142113697

IUPAC3-(2,2-difluoro-1,3-benzodioxol-4-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESFC1(F)Oc2cccc(-c3nnc4c(C(F)(F)F)cccn34)c2O1
InChIInChI=1S/C14H6F5N3O2/c15-13(16,17)8-4-2-6-22-11(20-21-12(8)22)7-3-1-5-9-10(7)24-14(18,19)23-9/h1-6H
InChIKeyYUSJYKIPWYBVMY-UHFFFAOYSA-N
MW343.21 g/mol
LogP3.74
Rot. Bonds1

About 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

3-(2,2-difluoro-1,3-benzodioxol-4-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 142113697) has the molecular formula C14H6F5N3O2 and a molecular weight of 343.21 g/mol. Its IUPAC name is 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-(2,2-difluoro-1,3-benzodioxol-4-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID142113697
Molecular FormulaC14H6F5N3O2
Molecular Weight343.21 g/mol
Exact Mass343.04
IUPAC Name3-(2,2-difluoro-1,3-benzodioxol-4-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESFC1(F)Oc2cccc(-c3nnc4c(C(F)(F)F)cccn34)c2O1
InChIInChI=1S/C14H6F5N3O2/c15-13(16,17)8-4-2-6-22-11(20-21-12(8)22)7-3-1-5-9-10(7)24-14(18,19)23-9/h1-6H
InChIKeyYUSJYKIPWYBVMY-UHFFFAOYSA-N
XLogP3.74
TPSA48.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 142113697) is 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is FC1(F)Oc2cccc(-c3nnc4c(C(F)(F)F)cccn34)c2O1.
What is the InChIKey of 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is YUSJYKIPWYBVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F5N3O2/c15-13(16,17)8-4-2-6-22-11(20-21-12(8)22)7-3-1-5-9-10(7)24-14(18,19)23-9/h1-6H.
What are the key properties of 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
3-(2,2-difluoro-1,3-benzodioxol-4-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 343.21 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 142113697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).