3-(1,1-difluorobut-3-enyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

C11H8F5N3 — CID 1472330

IUPAC3-(1,1-difluorobut-3-enyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESC=CCC(F)(F)c1nnc2c(C(F)(F)F)cccn12
InChIInChI=1S/C11H8F5N3/c1-2-5-10(12,13)9-18-17-8-7(11(14,15)16)4-3-6-19(8)9/h2-4,6H,1,5H2
InChIKeyWZQBYAUWVBAQMX-UHFFFAOYSA-N
MW277.20 g/mol
LogP3.42
Rot. Bonds3

About 3-(1,1-difluorobut-3-enyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

3-(1,1-difluorobut-3-enyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 1472330) has the molecular formula C11H8F5N3 and a molecular weight of 277.20 g/mol. Its IUPAC name is 3-(1,1-difluorobut-3-enyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-(1,1-difluorobut-3-enyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID1472330
Molecular FormulaC11H8F5N3
Molecular Weight277.20 g/mol
Exact Mass277.06
IUPAC Name3-(1,1-difluorobut-3-enyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESC=CCC(F)(F)c1nnc2c(C(F)(F)F)cccn12
InChIInChI=1S/C11H8F5N3/c1-2-5-10(12,13)9-18-17-8-7(11(14,15)16)4-3-6-19(8)9/h2-4,6H,1,5H2
InChIKeyWZQBYAUWVBAQMX-UHFFFAOYSA-N
XLogP3.42
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluorobut-3-enyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-(1,1-difluorobut-3-enyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 1472330) is 3-(1,1-difluorobut-3-enyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-(1,1-difluorobut-3-enyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-(1,1-difluorobut-3-enyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is C=CCC(F)(F)c1nnc2c(C(F)(F)F)cccn12.
What is the InChIKey of 3-(1,1-difluorobut-3-enyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is WZQBYAUWVBAQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F5N3/c1-2-5-10(12,13)9-18-17-8-7(11(14,15)16)4-3-6-19(8)9/h2-4,6H,1,5H2.
What are the key properties of 3-(1,1-difluorobut-3-enyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
3-(1,1-difluorobut-3-enyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 277.20 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluorobut-3-enyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 1472330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).