6,8-dichloro-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine

C13H5Cl2F2N3O2 — CID 142113667

IUPAC6,8-dichloro-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESFC1(F)Oc2cccc(-c3nnc4c(Cl)cc(Cl)cn34)c2O1
InChIInChI=1S/C13H5Cl2F2N3O2/c14-6-4-8(15)12-19-18-11(20(12)5-6)7-2-1-3-9-10(7)22-13(16,17)21-9/h1-5H
InChIKeyHFBCCWLJFVHTRU-UHFFFAOYSA-N
MW344.10 g/mol
LogP4.02
Rot. Bonds1

About 6,8-dichloro-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine

6,8-dichloro-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 142113667) has the molecular formula C13H5Cl2F2N3O2 and a molecular weight of 344.10 g/mol. Its IUPAC name is 6,8-dichloro-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name6,8-dichloro-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID142113667
Molecular FormulaC13H5Cl2F2N3O2
Molecular Weight344.10 g/mol
Exact Mass342.97
IUPAC Name6,8-dichloro-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESFC1(F)Oc2cccc(-c3nnc4c(Cl)cc(Cl)cn34)c2O1
InChIInChI=1S/C13H5Cl2F2N3O2/c14-6-4-8(15)12-19-18-11(20(12)5-6)7-2-1-3-9-10(7)22-13(16,17)21-9/h1-5H
InChIKeyHFBCCWLJFVHTRU-UHFFFAOYSA-N
XLogP4.02
TPSA48.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.10
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 6,8-dichloro-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine (CID 142113667) is 6,8-dichloro-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 6,8-dichloro-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 6,8-dichloro-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine is FC1(F)Oc2cccc(-c3nnc4c(Cl)cc(Cl)cn34)c2O1.
What is the InChIKey of 6,8-dichloro-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is HFBCCWLJFVHTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Cl2F2N3O2/c14-6-4-8(15)12-19-18-11(20(12)5-6)7-2-1-3-9-10(7)22-13(16,17)21-9/h1-5H.
What are the key properties of 6,8-dichloro-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine?
6,8-dichloro-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 344.10 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 142113667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).