1-(3-bromo-4-fluorophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine

C14H18BrFN4 — CID 82809313

IUPAC1-(3-bromo-4-fluorophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
SMILESCC(C)Cn1ncnc1CC(N)c1ccc(F)c(Br)c1
InChIInChI=1S/C14H18BrFN4/c1-9(2)7-20-14(18-8-19-20)6-13(17)10-3-4-12(16)11(15)5-10/h3-5,8-9,13H,6-7,17H2,1-2H3
InChIKeyVLCZUCDUQGNERA-UHFFFAOYSA-N
MW341.23 g/mol
LogP3.08
Rot. Bonds5

About 1-(3-bromo-4-fluorophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine

1-(3-bromo-4-fluorophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine (PubChem CID 82809313) has the molecular formula C14H18BrFN4 and a molecular weight of 341.23 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
PubChem CID82809313
Molecular FormulaC14H18BrFN4
Molecular Weight341.23 g/mol
Exact Mass340.07
IUPAC Name1-(3-bromo-4-fluorophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
SMILESCC(C)Cn1ncnc1CC(N)c1ccc(F)c(Br)c1
InChIInChI=1S/C14H18BrFN4/c1-9(2)7-20-14(18-8-19-20)6-13(17)10-3-4-12(16)11(15)5-10/h3-5,8-9,13H,6-7,17H2,1-2H3
InChIKeyVLCZUCDUQGNERA-UHFFFAOYSA-N
XLogP3.08
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-4-methylphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 104999957
1-(3-bromothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 105000135
1-(3-bromo-4-chlorophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
CID 115566519
2-(4-chlorophenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-amine
CID 79441588
2-(4-bromophenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-amine
CID 79437922
1-(3-bromo-4-methoxyphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105003150
1-(3-fluoro-4-methoxyphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 104999768
1-(6-methoxypyridazin-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 103373872
1-(4-chlorophenoxy)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-amine
CID 105160739
1-(2-bromo-3-fluorophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
CID 115814180
2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-thieno[3,2-b]thiophen-5-ylethanamine
CID 105000137
5-[(3-bromo-4-fluorophenoxy)methyl]-1-propan-2-yl-1,2,4-triazole
CID 83233379

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine (CID 82809313) is 1-(3-bromo-4-fluorophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine is CC(C)Cn1ncnc1CC(N)c1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is VLCZUCDUQGNERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN4/c1-9(2)7-20-14(18-8-19-20)6-13(17)10-3-4-12(16)11(15)5-10/h3-5,8-9,13H,6-7,17H2,1-2H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine?
1-(3-bromo-4-fluorophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 341.23 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 82809313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).