3-[(3-bromo-4-fluorophenoxy)methyl]-4,5-dimethyl-1,2,4-triazole

C11H11BrFN3O — CID 83236459

IUPAC3-[(3-bromo-4-fluorophenoxy)methyl]-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(COc2ccc(F)c(Br)c2)n1C
InChIInChI=1S/C11H11BrFN3O/c1-7-14-15-11(16(7)2)6-17-8-3-4-10(13)9(12)5-8/h3-5H,6H2,1-2H3
InChIKeyVJOFTYRMNGVVDY-UHFFFAOYSA-N
MW300.13 g/mol
LogP2.60
Rot. Bonds3

About 3-[(3-bromo-4-fluorophenoxy)methyl]-4,5-dimethyl-1,2,4-triazole

3-[(3-bromo-4-fluorophenoxy)methyl]-4,5-dimethyl-1,2,4-triazole (PubChem CID 83236459) has the molecular formula C11H11BrFN3O and a molecular weight of 300.13 g/mol. Its IUPAC name is 3-[(3-bromo-4-fluorophenoxy)methyl]-4,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-bromo-4-fluorophenoxy)methyl]-4,5-dimethyl-1,2,4-triazole
PubChem CID83236459
Molecular FormulaC11H11BrFN3O
Molecular Weight300.13 g/mol
Exact Mass299.01
IUPAC Name3-[(3-bromo-4-fluorophenoxy)methyl]-4,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(COc2ccc(F)c(Br)c2)n1C
InChIInChI=1S/C11H11BrFN3O/c1-7-14-15-11(16(7)2)6-17-8-3-4-10(13)9(12)5-8/h3-5H,6H2,1-2H3
InChIKeyVJOFTYRMNGVVDY-UHFFFAOYSA-N
XLogP2.60
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.13
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-bromo-4-fluorophenoxy)methyl]-5-ethyl-1,3,4-oxadiazole
CID 83236085
5-[(3-bromo-4-fluorophenoxy)methyl]-1-propan-2-yl-1,2,4-triazole
CID 83233379
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-methoxyaniline
CID 43524963
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile
CID 43524599
5-[(3-bromo-4-fluorophenoxy)methyl]-3-ethyl-1-methylpyrazole
CID 83233382
3,5-dibromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]aniline
CID 43524973
2-amino-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile
CID 82015149
(1S)-1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]propan-1-amine
CID 63367781
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-2,5-difluoroaniline
CID 55217994
1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-methoxyphenyl]ethanamine
CID 82000899
4-[(3-bromo-4-fluorophenoxy)methyl]-1,3-oxazole
CID 163255013
1-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]propan-2-amine
CID 54929076

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-fluorophenoxy)methyl]-4,5-dimethyl-1,2,4-triazole?
The IUPAC name of 3-[(3-bromo-4-fluorophenoxy)methyl]-4,5-dimethyl-1,2,4-triazole (CID 83236459) is 3-[(3-bromo-4-fluorophenoxy)methyl]-4,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3-bromo-4-fluorophenoxy)methyl]-4,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 3-[(3-bromo-4-fluorophenoxy)methyl]-4,5-dimethyl-1,2,4-triazole is Cc1nnc(COc2ccc(F)c(Br)c2)n1C.
What is the InChIKey of 3-[(3-bromo-4-fluorophenoxy)methyl]-4,5-dimethyl-1,2,4-triazole?
The InChIKey is VJOFTYRMNGVVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN3O/c1-7-14-15-11(16(7)2)6-17-8-3-4-10(13)9(12)5-8/h3-5H,6H2,1-2H3.
What are the key properties of 3-[(3-bromo-4-fluorophenoxy)methyl]-4,5-dimethyl-1,2,4-triazole?
3-[(3-bromo-4-fluorophenoxy)methyl]-4,5-dimethyl-1,2,4-triazole has a molecular weight of 300.13 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-fluorophenoxy)methyl]-4,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 83236459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).