5-bromo-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2,4-triazole

C10H9BrFN3O — CID 83666011

IUPAC5-bromo-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2,4-triazole
SMILESCOc1ccc(Cn2ncnc2Br)cc1F
InChIInChI=1S/C10H9BrFN3O/c1-16-9-3-2-7(4-8(9)12)5-15-10(11)13-6-14-15/h2-4,6H,5H2,1H3
InChIKeyWTGCOXUQODHTQJ-UHFFFAOYSA-N
MW286.10 g/mol
LogP2.24
Rot. Bonds3

About 5-bromo-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2,4-triazole

5-bromo-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2,4-triazole (PubChem CID 83666011) has the molecular formula C10H9BrFN3O and a molecular weight of 286.10 g/mol. Its IUPAC name is 5-bromo-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name5-bromo-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2,4-triazole
PubChem CID83666011
Molecular FormulaC10H9BrFN3O
Molecular Weight286.10 g/mol
Exact Mass284.99
IUPAC Name5-bromo-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2,4-triazole
SMILESCOc1ccc(Cn2ncnc2Br)cc1F
InChIInChI=1S/C10H9BrFN3O/c1-16-9-3-2-7(4-8(9)12)5-15-10(11)13-6-14-15/h2-4,6H,5H2,1H3
InChIKeyWTGCOXUQODHTQJ-UHFFFAOYSA-N
XLogP2.24
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.10
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylpyrazol-3-amine
CID 65096517
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-methoxyindazol-3-amine
CID 58054511
1-[(3-fluoro-4-methoxyphenyl)methyl]imidazole-4,5-dicarbonitrile
CID 112595718
1-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylimidazol-2-amine
CID 65096444
2-(3-fluoro-4-methoxyphenyl)acetaldehyde
CID 62796139
1-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 53193037
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3,4-diol
CID 106672792
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 16564265
methyl 3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylimidazole-4-carboxylate
CID 65171310
1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 62950536
2-[(3,4-difluorophenyl)methyl]-5,6-dimethoxypyridazin-3-one
CID 101125632
2-bromo-3-[(3-fluoro-4-methoxyphenyl)methoxy]pyridine
CID 62047655

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2,4-triazole?
The IUPAC name of 5-bromo-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2,4-triazole (CID 83666011) is 5-bromo-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2,4-triazole.
What is the SMILES notation for 5-bromo-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2,4-triazole?
The canonical SMILES for 5-bromo-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2,4-triazole is COc1ccc(Cn2ncnc2Br)cc1F.
What is the InChIKey of 5-bromo-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2,4-triazole?
The InChIKey is WTGCOXUQODHTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFN3O/c1-16-9-3-2-7(4-8(9)12)5-15-10(11)13-6-14-15/h2-4,6H,5H2,1H3.
What are the key properties of 5-bromo-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2,4-triazole?
5-bromo-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2,4-triazole has a molecular weight of 286.10 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2,4-triazole is sourced from PubChem (CID 83666011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).