1-[1-(2-aminoethyl)triazol-4-yl]-2-(3-bromo-4-fluorophenyl)ethanone

C12H12BrFN4O — CID 116583137

IUPAC1-[1-(2-aminoethyl)triazol-4-yl]-2-(3-bromo-4-fluorophenyl)ethanone
SMILESNCCn1cc(C(=O)Cc2ccc(F)c(Br)c2)nn1
InChIInChI=1S/C12H12BrFN4O/c13-9-5-8(1-2-10(9)14)6-12(19)11-7-18(4-3-15)17-16-11/h1-2,5,7H,3-4,6,15H2
InChIKeyAYJATPWPHCYMMB-UHFFFAOYSA-N
MW327.16 g/mol
LogP1.56
Rot. Bonds5

About 1-[1-(2-aminoethyl)triazol-4-yl]-2-(3-bromo-4-fluorophenyl)ethanone

1-[1-(2-aminoethyl)triazol-4-yl]-2-(3-bromo-4-fluorophenyl)ethanone (PubChem CID 116583137) has the molecular formula C12H12BrFN4O and a molecular weight of 327.16 g/mol. Its IUPAC name is 1-[1-(2-aminoethyl)triazol-4-yl]-2-(3-bromo-4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[1-(2-aminoethyl)triazol-4-yl]-2-(3-bromo-4-fluorophenyl)ethanone
PubChem CID116583137
Molecular FormulaC12H12BrFN4O
Molecular Weight327.16 g/mol
Exact Mass326.02
IUPAC Name1-[1-(2-aminoethyl)triazol-4-yl]-2-(3-bromo-4-fluorophenyl)ethanone
SMILESNCCn1cc(C(=O)Cc2ccc(F)c(Br)c2)nn1
InChIInChI=1S/C12H12BrFN4O/c13-9-5-8(1-2-10(9)14)6-12(19)11-7-18(4-3-15)17-16-11/h1-2,5,7H,3-4,6,15H2
InChIKeyAYJATPWPHCYMMB-UHFFFAOYSA-N
XLogP1.56
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.16
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[1-(2-aminoethyl)triazol-4-yl]-2-(3-bromo-4-fluorophenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-(2-aminoethyl)triazol-4-yl]-2-phenylethanone
CID 116583008
1-[1-(2-aminoethyl)triazol-4-yl]-2-(5-fluoro-2-methylphenyl)ethanone
CID 105376615
1-(2-aminoethyl)-N-(4-bromo-2,5-difluorophenyl)triazole-4-carboxamide
CID 107611622
1-[1-(2-aminoethyl)triazol-4-yl]-2-(2,5-dimethylphenyl)ethanone
CID 116583240
2-(3-bromo-4-fluorophenyl)-1-(6-methyl-2-pyridinyl)ethanone
CID 63555057
2-(3-bromo-4-fluorophenyl)-1-pyridin-2-ylethanone
CID 54971269
2-(3-bromo-4-fluorophenyl)-1-(4-chlorophenyl)ethanone
CID 63411740
[1-(2-aminoethyl)triazol-4-yl]-(4-chlorophenyl)methanone
CID 116583092
2-(3-bromo-4-fluorophenyl)-1-(4-methylsulfanylphenyl)ethanone
CID 114964825
2-(4-methoxyphenyl)-1-[1-[2-(4-methoxyphenyl)ethyl]triazol-4-yl]ethanone
CID 73347920
2-(3-bromo-4-fluorophenyl)-1-(4-tert-butylthiadiazol-5-yl)ethanone
CID 105083876
N-(2-aminoethyl)-2-(3-bromo-4-fluorophenyl)acetamide;hydrochloride
CID 119384307

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-aminoethyl)triazol-4-yl]-2-(3-bromo-4-fluorophenyl)ethanone?
The IUPAC name of 1-[1-(2-aminoethyl)triazol-4-yl]-2-(3-bromo-4-fluorophenyl)ethanone (CID 116583137) is 1-[1-(2-aminoethyl)triazol-4-yl]-2-(3-bromo-4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[1-(2-aminoethyl)triazol-4-yl]-2-(3-bromo-4-fluorophenyl)ethanone?
The canonical SMILES for 1-[1-(2-aminoethyl)triazol-4-yl]-2-(3-bromo-4-fluorophenyl)ethanone is NCCn1cc(C(=O)Cc2ccc(F)c(Br)c2)nn1.
What is the InChIKey of 1-[1-(2-aminoethyl)triazol-4-yl]-2-(3-bromo-4-fluorophenyl)ethanone?
The InChIKey is AYJATPWPHCYMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN4O/c13-9-5-8(1-2-10(9)14)6-12(19)11-7-18(4-3-15)17-16-11/h1-2,5,7H,3-4,6,15H2.
What are the key properties of 1-[1-(2-aminoethyl)triazol-4-yl]-2-(3-bromo-4-fluorophenyl)ethanone?
1-[1-(2-aminoethyl)triazol-4-yl]-2-(3-bromo-4-fluorophenyl)ethanone has a molecular weight of 327.16 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-aminoethyl)triazol-4-yl]-2-(3-bromo-4-fluorophenyl)ethanone is sourced from PubChem (CID 116583137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).