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

C14H13BrF3N3 — CID 66618886

IUPAC2-bromo-8-methyl-7-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
SMILESCC1c2nc(Br)nn2CCC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H13BrF3N3/c1-8-11(6-7-21-12(8)19-13(15)20-21)9-2-4-10(5-3-9)14(16,17)18/h2-5,8,11H,6-7H2,1H3
InChIKeyKRXWGOSJETVIRX-UHFFFAOYSA-N
MW360.18 g/mol
LogP4.35
Rot. Bonds1

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

2-bromo-8-methyl-7-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 66618886) has the molecular formula C14H13BrF3N3 and a molecular weight of 360.18 g/mol. Its IUPAC name is 2-bromo-8-methyl-7-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name2-bromo-8-methyl-7-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID66618886
Molecular FormulaC14H13BrF3N3
Molecular Weight360.18 g/mol
Exact Mass359.02
IUPAC Name2-bromo-8-methyl-7-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
SMILESCC1c2nc(Br)nn2CCC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H13BrF3N3/c1-8-11(6-7-21-12(8)19-13(15)20-21)9-2-4-10(5-3-9)14(16,17)18/h2-5,8,11H,6-7H2,1H3
InChIKeyKRXWGOSJETVIRX-UHFFFAOYSA-N
XLogP4.35
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.18
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-8-methyl-7-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of 2-bromo-8-methyl-7-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine (CID 66618886) is 2-bromo-8-methyl-7-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for 2-bromo-8-methyl-7-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for 2-bromo-8-methyl-7-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine is CC1c2nc(Br)nn2CCC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-bromo-8-methyl-7-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is KRXWGOSJETVIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF3N3/c1-8-11(6-7-21-12(8)19-13(15)20-21)9-2-4-10(5-3-9)14(16,17)18/h2-5,8,11H,6-7H2,1H3.
What are the key properties of 2-bromo-8-methyl-7-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
2-bromo-8-methyl-7-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 360.18 g/mol, XLogP of 4.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-8-methyl-7-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 66618886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).