4-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethoxy)aniline

C12H12BrF3N4O — CID 103193084

IUPAC4-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethoxy)aniline
SMILESCCn1ncnc1CNc1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C12H12BrF3N4O/c1-2-20-11(18-7-19-20)6-17-9-4-3-8(13)5-10(9)21-12(14,15)16/h3-5,7,17H,2,6H2,1H3
InChIKeyGBVHGXGALJAIOO-UHFFFAOYSA-N
MW365.15 g/mol
LogP3.57
Rot. Bonds5

About 4-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethoxy)aniline

4-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethoxy)aniline (PubChem CID 103193084) has the molecular formula C12H12BrF3N4O and a molecular weight of 365.15 g/mol. Its IUPAC name is 4-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name4-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethoxy)aniline
PubChem CID103193084
Molecular FormulaC12H12BrF3N4O
Molecular Weight365.15 g/mol
Exact Mass364.01
IUPAC Name4-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethoxy)aniline
SMILESCCn1ncnc1CNc1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C12H12BrF3N4O/c1-2-20-11(18-7-19-20)6-17-9-4-3-8(13)5-10(9)21-12(14,15)16/h3-5,7,17H,2,6H2,1H3
InChIKeyGBVHGXGALJAIOO-UHFFFAOYSA-N
XLogP3.57
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.15
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-4-chloro-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]aniline
CID 81270258
N-benzyl-4-bromo-2-(trifluoromethoxy)aniline
CID 103192753
4-bromo-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethoxy)aniline
CID 103193205
2-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-methylaniline
CID 82757811
4-bromo-N-(2-ethylbutyl)-2-(trifluoromethoxy)aniline
CID 103192902
4-bromo-N-[(4-fluorophenyl)methyl]-2-(trifluoromethoxy)aniline
CID 103193003
4-bromo-N-(3,3-dimethylbutyl)-2-(trifluoromethoxy)aniline
CID 103192792
4-bromo-N-prop-2-ynyl-2-(trifluoromethoxy)aniline
CID 103192759
N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-ethylimidazol-2-amine
CID 106583296
2-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 115911129
4-bromo-N-[(6-bromo-2-pyridinyl)methyl]-2-(trifluoromethoxy)aniline
CID 103192772
4-bromo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(trifluoromethoxy)aniline
CID 103242797

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethoxy)aniline?
The IUPAC name of 4-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethoxy)aniline (CID 103193084) is 4-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethoxy)aniline.
What is the SMILES notation for 4-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethoxy)aniline?
The canonical SMILES for 4-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethoxy)aniline is CCn1ncnc1CNc1ccc(Br)cc1OC(F)(F)F.
What is the InChIKey of 4-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethoxy)aniline?
The InChIKey is GBVHGXGALJAIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N4O/c1-2-20-11(18-7-19-20)6-17-9-4-3-8(13)5-10(9)21-12(14,15)16/h3-5,7,17H,2,6H2,1H3.
What are the key properties of 4-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethoxy)aniline?
4-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethoxy)aniline has a molecular weight of 365.15 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethoxy)aniline is sourced from PubChem (CID 103193084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).