2-bromo-8-[2-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine

C13H11BrF3N3O — CID 66618676

IUPAC2-bromo-8-[2-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
SMILESFC(F)(F)Oc1ccccc1C1CCCn2nc(Br)nc21
InChIInChI=1S/C13H11BrF3N3O/c14-12-18-11-9(5-3-7-20(11)19-12)8-4-1-2-6-10(8)21-13(15,16)17/h1-2,4,6,9H,3,5,7H2
InChIKeyHZDAGJXOSXQAKD-UHFFFAOYSA-N
MW362.15 g/mol
LogP3.86
Rot. Bonds2

About 2-bromo-8-[2-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine

2-bromo-8-[2-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 66618676) has the molecular formula C13H11BrF3N3O and a molecular weight of 362.15 g/mol. Its IUPAC name is 2-bromo-8-[2-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name2-bromo-8-[2-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID66618676
Molecular FormulaC13H11BrF3N3O
Molecular Weight362.15 g/mol
Exact Mass361.00
IUPAC Name2-bromo-8-[2-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
SMILESFC(F)(F)Oc1ccccc1C1CCCn2nc(Br)nc21
InChIInChI=1S/C13H11BrF3N3O/c14-12-18-11-9(5-3-7-20(11)19-12)8-4-1-2-6-10(8)21-13(15,16)17/h1-2,4,6,9H,3,5,7H2
InChIKeyHZDAGJXOSXQAKD-UHFFFAOYSA-N
XLogP3.86
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.15
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-bromo-8-[2-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-8-[2-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of 2-bromo-8-[2-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine (CID 66618676) is 2-bromo-8-[2-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for 2-bromo-8-[2-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for 2-bromo-8-[2-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine is FC(F)(F)Oc1ccccc1C1CCCn2nc(Br)nc21.
What is the InChIKey of 2-bromo-8-[2-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is HZDAGJXOSXQAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3N3O/c14-12-18-11-9(5-3-7-20(11)19-12)8-4-1-2-6-10(8)21-13(15,16)17/h1-2,4,6,9H,3,5,7H2.
What are the key properties of 2-bromo-8-[2-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
2-bromo-8-[2-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 362.15 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-8-[2-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 66618676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).