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

C13H13BrFN3 — CID 67798433

IUPAC2-bromo-8-(4-fluoro-2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
SMILESCc1cc(F)ccc1C1CCCn2nc(Br)nc21
InChIInChI=1S/C13H13BrFN3/c1-8-7-9(15)4-5-10(8)11-3-2-6-18-12(11)16-13(14)17-18/h4-5,7,11H,2-3,6H2,1H3
InChIKeyUHWVDTVDWCPVIY-UHFFFAOYSA-N
MW310.17 g/mol
LogP3.41
Rot. Bonds1

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

2-bromo-8-(4-fluoro-2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 67798433) has the molecular formula C13H13BrFN3 and a molecular weight of 310.17 g/mol. Its IUPAC name is 2-bromo-8-(4-fluoro-2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name2-bromo-8-(4-fluoro-2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID67798433
Molecular FormulaC13H13BrFN3
Molecular Weight310.17 g/mol
Exact Mass309.03
IUPAC Name2-bromo-8-(4-fluoro-2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
SMILESCc1cc(F)ccc1C1CCCn2nc(Br)nc21
InChIInChI=1S/C13H13BrFN3/c1-8-7-9(15)4-5-10(8)11-3-2-6-18-12(11)16-13(14)17-18/h4-5,7,11H,2-3,6H2,1H3
InChIKeyUHWVDTVDWCPVIY-UHFFFAOYSA-N
XLogP3.41
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.17
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-bromo-8-(4-fluoro-2-methylphenyl)-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-(4-fluoro-2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of 2-bromo-8-(4-fluoro-2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine (CID 67798433) is 2-bromo-8-(4-fluoro-2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for 2-bromo-8-(4-fluoro-2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for 2-bromo-8-(4-fluoro-2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine is Cc1cc(F)ccc1C1CCCn2nc(Br)nc21.
What is the InChIKey of 2-bromo-8-(4-fluoro-2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is UHWVDTVDWCPVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3/c1-8-7-9(15)4-5-10(8)11-3-2-6-18-12(11)16-13(14)17-18/h4-5,7,11H,2-3,6H2,1H3.
What are the key properties of 2-bromo-8-(4-fluoro-2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine?
2-bromo-8-(4-fluoro-2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 310.17 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-8-(4-fluoro-2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 67798433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).