3-(3-bromophenyl)-3-[(2-methyltriazol-4-yl)methylamino]propanoic acid

C13H15BrN4O2 — CID 167788302

IUPAC3-(3-bromophenyl)-3-[(2-methyltriazol-4-yl)methylamino]propanoic acid
SMILESCn1ncc(CNC(CC(=O)O)c2cccc(Br)c2)n1
InChIInChI=1S/C13H15BrN4O2/c1-18-16-8-11(17-18)7-15-12(6-13(19)20)9-3-2-4-10(14)5-9/h2-5,8,12,15H,6-7H2,1H3,(H,19,20)
InChIKeyWRJPPFIUJZRQPC-UHFFFAOYSA-N
MW339.19 g/mol
LogP1.88
Rot. Bonds6

About 3-(3-bromophenyl)-3-[(2-methyltriazol-4-yl)methylamino]propanoic acid

3-(3-bromophenyl)-3-[(2-methyltriazol-4-yl)methylamino]propanoic acid (PubChem CID 167788302) has the molecular formula C13H15BrN4O2 and a molecular weight of 339.19 g/mol. Its IUPAC name is 3-(3-bromophenyl)-3-[(2-methyltriazol-4-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-(3-bromophenyl)-3-[(2-methyltriazol-4-yl)methylamino]propanoic acid
PubChem CID167788302
Molecular FormulaC13H15BrN4O2
Molecular Weight339.19 g/mol
Exact Mass338.04
IUPAC Name3-(3-bromophenyl)-3-[(2-methyltriazol-4-yl)methylamino]propanoic acid
SMILESCn1ncc(CNC(CC(=O)O)c2cccc(Br)c2)n1
InChIInChI=1S/C13H15BrN4O2/c1-18-16-8-11(17-18)7-15-12(6-13(19)20)9-3-2-4-10(14)5-9/h2-5,8,12,15H,6-7H2,1H3,(H,19,20)
InChIKeyWRJPPFIUJZRQPC-UHFFFAOYSA-N
XLogP1.88
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(3-bromophenyl)-3-[(2-methyltriazol-4-yl)methylamino]propanoic acid 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

(3S)-3-(3-bromophenyl)-3-(pyridine-4-carbonylamino)propanoic acid
CID 97324068
(3R)-3-[(3-bromophenyl)methylamino]-3-(4-methylphenyl)propanoic acid
CID 97342516
(3S)-3-(3-bromophenyl)-3-hydroxypropanoic acid
CID 11673188
3-(3-bromophenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 53416015
3-(3-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid
CID 119192481
3-(3-bromophenyl)-3-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid
CID 119192517
3-bromo-3-(3-bromophenyl)propanoic acid
CID 11150960
3-(3-bromophenyl)-3-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]propanoic acid
CID 119192463
3-(3-methylphenyl)-3-[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]propanoic acid
CID 166253825
(3R)-3-(3-bromophenyl)-3-[(3-methylfuran-2-carbonyl)amino]propanoic acid
CID 97233805
(3R)-3-(3-bromophenyl)-3-(cyclopropylsulfonylamino)propanoic acid
CID 146134249
1-(3-bromophenyl)-N-[(5-methylpyrazin-2-yl)methyl]propan-1-amine
CID 62845889

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-3-[(2-methyltriazol-4-yl)methylamino]propanoic acid?
The IUPAC name of 3-(3-bromophenyl)-3-[(2-methyltriazol-4-yl)methylamino]propanoic acid (CID 167788302) is 3-(3-bromophenyl)-3-[(2-methyltriazol-4-yl)methylamino]propanoic acid.
What is the SMILES notation for 3-(3-bromophenyl)-3-[(2-methyltriazol-4-yl)methylamino]propanoic acid?
The canonical SMILES for 3-(3-bromophenyl)-3-[(2-methyltriazol-4-yl)methylamino]propanoic acid is Cn1ncc(CNC(CC(=O)O)c2cccc(Br)c2)n1.
What is the InChIKey of 3-(3-bromophenyl)-3-[(2-methyltriazol-4-yl)methylamino]propanoic acid?
The InChIKey is WRJPPFIUJZRQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O2/c1-18-16-8-11(17-18)7-15-12(6-13(19)20)9-3-2-4-10(14)5-9/h2-5,8,12,15H,6-7H2,1H3,(H,19,20).
What are the key properties of 3-(3-bromophenyl)-3-[(2-methyltriazol-4-yl)methylamino]propanoic acid?
3-(3-bromophenyl)-3-[(2-methyltriazol-4-yl)methylamino]propanoic acid has a molecular weight of 339.19 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-3-[(2-methyltriazol-4-yl)methylamino]propanoic acid is sourced from PubChem (CID 167788302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).