1-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone

C12H9BrF3N3O2 — CID 65327077

IUPAC1-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
SMILESCOc1ccc(Br)c(Cn2cc(C(=O)C(F)(F)F)nn2)c1
InChIInChI=1S/C12H9BrF3N3O2/c1-21-8-2-3-9(13)7(4-8)5-19-6-10(17-18-19)11(20)12(14,15)16/h2-4,6H,5H2,1H3
InChIKeyGAYCUDMRWYCFGH-UHFFFAOYSA-N
MW364.12 g/mol
LogP2.84
Rot. Bonds4

About 1-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone

1-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 65327077) has the molecular formula C12H9BrF3N3O2 and a molecular weight of 364.12 g/mol. Its IUPAC name is 1-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID65327077
Molecular FormulaC12H9BrF3N3O2
Molecular Weight364.12 g/mol
Exact Mass362.98
IUPAC Name1-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
SMILESCOc1ccc(Br)c(Cn2cc(C(=O)C(F)(F)F)nn2)c1
InChIInChI=1S/C12H9BrF3N3O2/c1-21-8-2-3-9(13)7(4-8)5-19-6-10(17-18-19)11(20)12(14,15)16/h2-4,6H,5H2,1H3
InChIKeyGAYCUDMRWYCFGH-UHFFFAOYSA-N
XLogP2.84
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.12
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]propanoic acid
CID 107460880
[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]methanamine
CID 65326569
2,2,2-trifluoro-1-[1-(3-methoxyphenyl)triazol-4-yl]ethanone
CID 62580870
1-[(2-bromo-5-methoxyphenyl)methyl]-4-chloropyrazole
CID 65326515
1-[1-(1-benzothiophen-3-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 63737966
1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]propan-1-one
CID 65327267
4-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]butan-1-amine
CID 104539349
1-[(2-bromo-5-methoxyphenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644679
1-[(2-bromo-5-methoxyphenyl)methyl]imidazole-4-carboxylic acid
CID 106717011
1-[1-(2-ethyl-2-hydroxybutyl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 114496931
1-[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]-2,2,2-trifluoroethanone
CID 62579974
2,2,2-trifluoro-1-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]ethanone
CID 104566929

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone (CID 65327077) is 1-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone is COc1ccc(Br)c(Cn2cc(C(=O)C(F)(F)F)nn2)c1.
What is the InChIKey of 1-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is GAYCUDMRWYCFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3N3O2/c1-21-8-2-3-9(13)7(4-8)5-19-6-10(17-18-19)11(20)12(14,15)16/h2-4,6H,5H2,1H3.
What are the key properties of 1-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone?
1-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 364.12 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 65327077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).