N-[[1-(3-bromo-4-methylphenyl)triazol-4-yl]methyl]ethanamine

C12H15BrN4 — CID 66204480

IUPACN-[[1-(3-bromo-4-methylphenyl)triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(-c2ccc(C)c(Br)c2)nn1
InChIInChI=1S/C12H15BrN4/c1-3-14-7-10-8-17(16-15-10)11-5-4-9(2)12(13)6-11/h4-6,8,14H,3,7H2,1-2H3
InChIKeyMUCSUTFYIAQENL-UHFFFAOYSA-N
MW295.18 g/mol
LogP2.45
Rot. Bonds4

About N-[[1-(3-bromo-4-methylphenyl)triazol-4-yl]methyl]ethanamine

N-[[1-(3-bromo-4-methylphenyl)triazol-4-yl]methyl]ethanamine (PubChem CID 66204480) has the molecular formula C12H15BrN4 and a molecular weight of 295.18 g/mol. Its IUPAC name is N-[[1-(3-bromo-4-methylphenyl)triazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-(3-bromo-4-methylphenyl)triazol-4-yl]methyl]ethanamine
PubChem CID66204480
Molecular FormulaC12H15BrN4
Molecular Weight295.18 g/mol
Exact Mass294.05
IUPAC NameN-[[1-(3-bromo-4-methylphenyl)triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(-c2ccc(C)c(Br)c2)nn1
InChIInChI=1S/C12H15BrN4/c1-3-14-7-10-8-17(16-15-10)11-5-4-9(2)12(13)6-11/h4-6,8,14H,3,7H2,1-2H3
InChIKeyMUCSUTFYIAQENL-UHFFFAOYSA-N
XLogP2.45
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[1-(3-bromo-4-methylphenyl)triazol-4-yl]methyl]ethanamine 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-(3-bromophenyl)-1H-1,2,3-triazol-4-yl)methyl)(methyl)amine hydrochloride
CID 91647808
N-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methyl]cycloheptanamine
CID 177371617
9-bromo-5,6-dihydro-4H-benzo[f][1,2,3]triazolo[1,5-a][1,4]diazepine
CID 56588970
1-[(4-Bromophenyl)methyl]-4-butyl-1h-1,2,3-triazole
CID 102527355
[1-(2-bromophenyl)-1H-1,2,3-triazol-4-yl]methanamine hydrochloride
CID 47002703
3-(4-ethyl-1H-1,2,3-triazol-1-yl)-4-methylaniline
CID 66545206
3-[1-[(2-Bromophenyl)methyl]triazol-4-yl]aniline
CID 172442745
4-Methyl-1-(4-methylphenyl)triazole
CID 89032193
4-(2-Bromophenyl)-1-(4-methylphenyl)triazole
CID 101538118
3-bromo-N-[(2-ethylpyrazol-3-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline
CID 121569540
(2S)-1-fluoro-3-[4-[4-[1-(methylamino)ethyl]triazol-1-yl]phenyl]propan-2-amine
CID 71050129
(2S)-1-[4-[4-[(dimethylamino)methyl]triazol-1-yl]phenyl]-3-fluoropropan-2-amine
CID 71050342

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-bromo-4-methylphenyl)triazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-(3-bromo-4-methylphenyl)triazol-4-yl]methyl]ethanamine (CID 66204480) is N-[[1-(3-bromo-4-methylphenyl)triazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-(3-bromo-4-methylphenyl)triazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-(3-bromo-4-methylphenyl)triazol-4-yl]methyl]ethanamine is CCNCc1cn(-c2ccc(C)c(Br)c2)nn1.
What is the InChIKey of N-[[1-(3-bromo-4-methylphenyl)triazol-4-yl]methyl]ethanamine?
The InChIKey is MUCSUTFYIAQENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4/c1-3-14-7-10-8-17(16-15-10)11-5-4-9(2)12(13)6-11/h4-6,8,14H,3,7H2,1-2H3.
What are the key properties of N-[[1-(3-bromo-4-methylphenyl)triazol-4-yl]methyl]ethanamine?
N-[[1-(3-bromo-4-methylphenyl)triazol-4-yl]methyl]ethanamine has a molecular weight of 295.18 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-bromo-4-methylphenyl)triazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 66204480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).