1-[1-(2-bromo-4,6-difluorophenyl)-5-methyltriazol-4-yl]ethanone

C11H8BrF2N3O — CID 43671101

IUPAC1-[1-(2-bromo-4,6-difluorophenyl)-5-methyltriazol-4-yl]ethanone
SMILESCC(=O)c1nnn(-c2c(F)cc(F)cc2Br)c1C
InChIInChI=1S/C11H8BrF2N3O/c1-5-10(6(2)18)15-16-17(5)11-8(12)3-7(13)4-9(11)14/h3-4H,1-2H3
InChIKeyXEBHURUQMPIINV-UHFFFAOYSA-N
MW316.11 g/mol
LogP2.82
Rot. Bonds2

About 1-[1-(2-bromo-4,6-difluorophenyl)-5-methyltriazol-4-yl]ethanone

1-[1-(2-bromo-4,6-difluorophenyl)-5-methyltriazol-4-yl]ethanone (PubChem CID 43671101) has the molecular formula C11H8BrF2N3O and a molecular weight of 316.11 g/mol. Its IUPAC name is 1-[1-(2-bromo-4,6-difluorophenyl)-5-methyltriazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2-bromo-4,6-difluorophenyl)-5-methyltriazol-4-yl]ethanone
PubChem CID43671101
Molecular FormulaC11H8BrF2N3O
Molecular Weight316.11 g/mol
Exact Mass314.98
IUPAC Name1-[1-(2-bromo-4,6-difluorophenyl)-5-methyltriazol-4-yl]ethanone
SMILESCC(=O)c1nnn(-c2c(F)cc(F)cc2Br)c1C
InChIInChI=1S/C11H8BrF2N3O/c1-5-10(6(2)18)15-16-17(5)11-8(12)3-7(13)4-9(11)14/h3-4H,1-2H3
InChIKeyXEBHURUQMPIINV-UHFFFAOYSA-N
XLogP2.82
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.11
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromo-4,6-difluorophenyl)-5-cyclopropyltriazole-4-carboxylic acid
CID 43347815
1-[1-(3-fluoro-4-methylphenyl)-5-methyltriazol-4-yl]ethanone
CID 43671075
1-[1-(2-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]ethanone
CID 43671079
1-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethanone
CID 61227471
5-(4-acetyl-5-methyltriazol-1-yl)benzene-1,3-dicarboxylic acid
CID 82201487
5-methyl-1-(3,4,5-trifluorophenyl)triazole-4-carboxylic acid
CID 56828976
4-(4-acetyl-5-methyltriazol-1-yl)benzoic acid
CID 82201518
1-(2-bromo-4,6-difluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 43652644
1-(5-bromo-2,4-difluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 102854095
1-[1-(2-ethylphenyl)-5-methyltriazol-4-yl]ethanone
CID 43671062
1-(4-bromo-3-methylphenyl)-N-[(3,5-difluorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858165
5-(4-acetyl-5-methyltriazol-1-yl)-2-hydroxybenzoic acid
CID 82201506

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromo-4,6-difluorophenyl)-5-methyltriazol-4-yl]ethanone?
The IUPAC name of 1-[1-(2-bromo-4,6-difluorophenyl)-5-methyltriazol-4-yl]ethanone (CID 43671101) is 1-[1-(2-bromo-4,6-difluorophenyl)-5-methyltriazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-(2-bromo-4,6-difluorophenyl)-5-methyltriazol-4-yl]ethanone?
The canonical SMILES for 1-[1-(2-bromo-4,6-difluorophenyl)-5-methyltriazol-4-yl]ethanone is CC(=O)c1nnn(-c2c(F)cc(F)cc2Br)c1C.
What is the InChIKey of 1-[1-(2-bromo-4,6-difluorophenyl)-5-methyltriazol-4-yl]ethanone?
The InChIKey is XEBHURUQMPIINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF2N3O/c1-5-10(6(2)18)15-16-17(5)11-8(12)3-7(13)4-9(11)14/h3-4H,1-2H3.
What are the key properties of 1-[1-(2-bromo-4,6-difluorophenyl)-5-methyltriazol-4-yl]ethanone?
1-[1-(2-bromo-4,6-difluorophenyl)-5-methyltriazol-4-yl]ethanone has a molecular weight of 316.11 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromo-4,6-difluorophenyl)-5-methyltriazol-4-yl]ethanone is sourced from PubChem (CID 43671101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).