3-[1-[(3-bromophenyl)methyl]triazol-4-yl]propanoic acid

C12H12BrN3O2 — CID 107460638

IUPAC3-[1-[(3-bromophenyl)methyl]triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(Cc2cccc(Br)c2)nn1
InChIInChI=1S/C12H12BrN3O2/c13-10-3-1-2-9(6-10)7-16-8-11(14-15-16)4-5-12(17)18/h1-3,6,8H,4-5,7H2,(H,17,18)
InChIKeyYBYREDFMNOGYSB-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.11
Rot. Bonds5

About 3-[1-[(3-bromophenyl)methyl]triazol-4-yl]propanoic acid

3-[1-[(3-bromophenyl)methyl]triazol-4-yl]propanoic acid (PubChem CID 107460638) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is 3-[1-[(3-bromophenyl)methyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(3-bromophenyl)methyl]triazol-4-yl]propanoic acid
PubChem CID107460638
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC Name3-[1-[(3-bromophenyl)methyl]triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(Cc2cccc(Br)c2)nn1
InChIInChI=1S/C12H12BrN3O2/c13-10-3-1-2-9(6-10)7-16-8-11(14-15-16)4-5-12(17)18/h1-3,6,8H,4-5,7H2,(H,17,18)
InChIKeyYBYREDFMNOGYSB-UHFFFAOYSA-N
XLogP2.11
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-[(3-carbamoylphenyl)methyl]triazol-4-yl]propanoic acid
CID 107460604
3-[1-[(3-bromo-4-fluorophenyl)methyl]triazol-4-yl]propanoic acid
CID 107460898
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
5-[1-[(4-bromophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538776
3-[1-(pyridin-2-ylmethyl)triazol-4-yl]propanoic acid
CID 107460904
3-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propanoic acid
CID 107460595
3-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]propanoic acid
CID 107460880
5-[1-[(5-bromo-2-fluorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538718
2-[5-[5-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-pyridinyl]tetrazol-2-yl]acetic acid
CID 58318577
4-(1-benzyltriazol-4-yl)butanoic acid;4-(2H-triazol-4-yl)butanoic acid
CID 90219338
5-(1-benzyltriazol-4-yl)pentanoic acid;5-(2H-triazol-4-yl)pentanoic acid
CID 159838182

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-bromophenyl)methyl]triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[(3-bromophenyl)methyl]triazol-4-yl]propanoic acid (CID 107460638) is 3-[1-[(3-bromophenyl)methyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(3-bromophenyl)methyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[(3-bromophenyl)methyl]triazol-4-yl]propanoic acid is O=C(O)CCc1cn(Cc2cccc(Br)c2)nn1.
What is the InChIKey of 3-[1-[(3-bromophenyl)methyl]triazol-4-yl]propanoic acid?
The InChIKey is YBYREDFMNOGYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c13-10-3-1-2-9(6-10)7-16-8-11(14-15-16)4-5-12(17)18/h1-3,6,8H,4-5,7H2,(H,17,18).
What are the key properties of 3-[1-[(3-bromophenyl)methyl]triazol-4-yl]propanoic acid?
3-[1-[(3-bromophenyl)methyl]triazol-4-yl]propanoic acid has a molecular weight of 310.15 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-bromophenyl)methyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 107460638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).