5-bromo-3-[(3-methylphenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine

C14H12BrN3O — CID 117256997

IUPAC5-bromo-3-[(3-methylphenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESCc1cccc(OCc2nnc3cccc(Br)n23)c1
InChIInChI=1S/C14H12BrN3O/c1-10-4-2-5-11(8-10)19-9-14-17-16-13-7-3-6-12(15)18(13)14/h2-8H,9H2,1H3
InChIKeyOHWNZSYKSNEJQU-UHFFFAOYSA-N
MW318.17 g/mol
LogP3.38
Rot. Bonds3

About 5-bromo-3-[(3-methylphenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine

5-bromo-3-[(3-methylphenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 117256997) has the molecular formula C14H12BrN3O and a molecular weight of 318.17 g/mol. Its IUPAC name is 5-bromo-3-[(3-methylphenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name5-bromo-3-[(3-methylphenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID117256997
Molecular FormulaC14H12BrN3O
Molecular Weight318.17 g/mol
Exact Mass317.02
IUPAC Name5-bromo-3-[(3-methylphenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESCc1cccc(OCc2nnc3cccc(Br)n23)c1
InChIInChI=1S/C14H12BrN3O/c1-10-4-2-5-11(8-10)19-9-14-17-16-13-7-3-6-12(15)18(13)14/h2-8H,9H2,1H3
InChIKeyOHWNZSYKSNEJQU-UHFFFAOYSA-N
XLogP3.38
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-chloro-3-[(3-chlorophenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 117257005
3-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methoxy]aniline
CID 79818145
3-ethylsulfanyl-5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazole
CID 865821
[1-methyl-2-[(3-methylphenoxy)methyl]imidazol-4-yl]methanamine
CID 82289274
3-[(3-methoxyphenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 117257007
1-methyl-4-[(3-methylphenoxy)methyl]triazole
CID 103866173
1,3-dimethyl-5-[(3-methylphenoxy)methyl]benzene
CID 60644540
4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexan-1-amine
CID 138484982
2-methyl-5-[(3-methylphenoxy)methyl]-1,3-oxazole
CID 117192249
3-methyl-4-[(3-methylphenoxy)methyl]-1,2,5-oxadiazole
CID 64764360
2-bromo-1-methyl-4-[(3-methylphenoxy)methyl]benzene
CID 117221819
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(3-methylphenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 5-bromo-3-[(3-methylphenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine (CID 117256997) is 5-bromo-3-[(3-methylphenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 5-bromo-3-[(3-methylphenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 5-bromo-3-[(3-methylphenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine is Cc1cccc(OCc2nnc3cccc(Br)n23)c1.
What is the InChIKey of 5-bromo-3-[(3-methylphenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is OHWNZSYKSNEJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O/c1-10-4-2-5-11(8-10)19-9-14-17-16-13-7-3-6-12(15)18(13)14/h2-8H,9H2,1H3.
What are the key properties of 5-bromo-3-[(3-methylphenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine?
5-bromo-3-[(3-methylphenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 318.17 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(3-methylphenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 117256997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).