3-[(4-bromophenoxy)methyl]-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine

C15H18BrN3O — CID 136559845

IUPAC3-[(4-bromophenoxy)methyl]-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine
SMILESCC1(C)CCc2nnc(COc3ccc(Br)cc3)n2C1
InChIInChI=1S/C15H18BrN3O/c1-15(2)8-7-13-17-18-14(19(13)10-15)9-20-12-5-3-11(16)4-6-12/h3-6H,7-10H2,1-2H3
InChIKeyWZWRRVKGXIYYLL-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.59
Rot. Bonds3

About 3-[(4-bromophenoxy)methyl]-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine

3-[(4-bromophenoxy)methyl]-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 136559845) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is 3-[(4-bromophenoxy)methyl]-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-[(4-bromophenoxy)methyl]-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID136559845
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC Name3-[(4-bromophenoxy)methyl]-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine
SMILESCC1(C)CCc2nnc(COc3ccc(Br)cc3)n2C1
InChIInChI=1S/C15H18BrN3O/c1-15(2)8-7-13-17-18-14(19(13)10-15)9-20-12-5-3-11(16)4-6-12/h3-6H,7-10H2,1-2H3
InChIKeyWZWRRVKGXIYYLL-UHFFFAOYSA-N
XLogP3.59
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(4-bromophenoxy)methyl]-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenoxy)methyl]-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-[(4-bromophenoxy)methyl]-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine (CID 136559845) is 3-[(4-bromophenoxy)methyl]-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-[(4-bromophenoxy)methyl]-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-[(4-bromophenoxy)methyl]-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine is CC1(C)CCc2nnc(COc3ccc(Br)cc3)n2C1.
What is the InChIKey of 3-[(4-bromophenoxy)methyl]-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is WZWRRVKGXIYYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-15(2)8-7-13-17-18-14(19(13)10-15)9-20-12-5-3-11(16)4-6-12/h3-6H,7-10H2,1-2H3.
What are the key properties of 3-[(4-bromophenoxy)methyl]-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine?
3-[(4-bromophenoxy)methyl]-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 336.23 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenoxy)methyl]-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 136559845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).