3-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]propanoic acid

C13H14BrN3O3 — CID 107460880

IUPAC3-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]propanoic acid
SMILESCOc1ccc(Br)c(Cn2cc(CCC(=O)O)nn2)c1
InChIInChI=1S/C13H14BrN3O3/c1-20-11-3-4-12(14)9(6-11)7-17-8-10(15-16-17)2-5-13(18)19/h3-4,6,8H,2,5,7H2,1H3,(H,18,19)
InChIKeyZFYABIQYMIEKGG-UHFFFAOYSA-N
MW340.18 g/mol
LogP2.11
Rot. Bonds6

About 3-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]propanoic acid

3-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]propanoic acid (PubChem CID 107460880) has the molecular formula C13H14BrN3O3 and a molecular weight of 340.18 g/mol. Its IUPAC name is 3-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]propanoic acid
PubChem CID107460880
Molecular FormulaC13H14BrN3O3
Molecular Weight340.18 g/mol
Exact Mass339.02
IUPAC Name3-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]propanoic acid
SMILESCOc1ccc(Br)c(Cn2cc(CCC(=O)O)nn2)c1
InChIInChI=1S/C13H14BrN3O3/c1-20-11-3-4-12(14)9(6-11)7-17-8-10(15-16-17)2-5-13(18)19/h3-4,6,8H,2,5,7H2,1H3,(H,18,19)
InChIKeyZFYABIQYMIEKGG-UHFFFAOYSA-N
XLogP2.11
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]methanamine
CID 65326569
4-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]butan-1-amine
CID 104539349
1-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
CID 65327077
2-[4-[[[2-(2-bromo-5-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698386
3-[1-[(3-bromo-4-fluorophenyl)methyl]triazol-4-yl]propanoic acid
CID 107460898
3-[1-[(2-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]propanoic acid
CID 107460776
3-[1-[(3-bromophenyl)methyl]triazol-4-yl]propanoic acid
CID 107460638
1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]propan-1-one
CID 65327267
3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid
CID 107460775
3-[1-(pyridin-4-ylmethyl)triazol-4-yl]propanoic acid
CID 107460588
1-[(2-bromo-5-methoxyphenyl)methyl]imidazole-4-carboxylic acid
CID 106717011
3-[1-(pyridin-2-ylmethyl)triazol-4-yl]propanoic acid
CID 107460904

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]propanoic acid (CID 107460880) is 3-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]propanoic acid is COc1ccc(Br)c(Cn2cc(CCC(=O)O)nn2)c1.
What is the InChIKey of 3-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]propanoic acid?
The InChIKey is ZFYABIQYMIEKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3/c1-20-11-3-4-12(14)9(6-11)7-17-8-10(15-16-17)2-5-13(18)19/h3-4,6,8H,2,5,7H2,1H3,(H,18,19).
What are the key properties of 3-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]propanoic acid?
3-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]propanoic acid has a molecular weight of 340.18 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 107460880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).