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

C12H11BrFN3O2 — CID 107460898

IUPAC3-[1-[(3-bromo-4-fluorophenyl)methyl]triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(Cc2ccc(F)c(Br)c2)nn1
InChIInChI=1S/C12H11BrFN3O2/c13-10-5-8(1-3-11(10)14)6-17-7-9(15-16-17)2-4-12(18)19/h1,3,5,7H,2,4,6H2,(H,18,19)
InChIKeyWMHQGDYLKYZLDK-UHFFFAOYSA-N
MW328.14 g/mol
LogP2.25
Rot. Bonds5

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

3-[1-[(3-bromo-4-fluorophenyl)methyl]triazol-4-yl]propanoic acid (PubChem CID 107460898) has the molecular formula C12H11BrFN3O2 and a molecular weight of 328.14 g/mol. Its IUPAC name is 3-[1-[(3-bromo-4-fluorophenyl)methyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(3-bromo-4-fluorophenyl)methyl]triazol-4-yl]propanoic acid
PubChem CID107460898
Molecular FormulaC12H11BrFN3O2
Molecular Weight328.14 g/mol
Exact Mass327.00
IUPAC Name3-[1-[(3-bromo-4-fluorophenyl)methyl]triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(Cc2ccc(F)c(Br)c2)nn1
InChIInChI=1S/C12H11BrFN3O2/c13-10-5-8(1-3-11(10)14)6-17-7-9(15-16-17)2-4-12(18)19/h1,3,5,7H,2,4,6H2,(H,18,19)
InChIKeyWMHQGDYLKYZLDK-UHFFFAOYSA-N
XLogP2.25
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.14
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-[(3-bromophenyl)methyl]triazol-4-yl]propanoic acid
CID 107460638
3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid
CID 107460775
3-[1-(3-bromo-4-fluorophenyl)triazol-4-yl]propanoic acid
CID 107460544
3-[1-(pyridin-4-ylmethyl)triazol-4-yl]propanoic acid
CID 107460588
3-[1-[(3-carbamoylphenyl)methyl]triazol-4-yl]propanoic acid
CID 107460604
3-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]propanoic acid
CID 107460880
5-[1-[(4-bromophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538776
5-[1-[(4-fluorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538706
5-[1-[(5-bromo-2-fluorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538718
3-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propanoic acid
CID 107460595
4-(2-bromoethyl)-1-[(3,4-difluorophenyl)methyl]triazole
CID 82930440
2-[1-[(3-bromo-4-fluorophenyl)methyl]triazol-4-yl]propan-2-ol
CID 113461340

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-bromo-4-fluorophenyl)methyl]triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[(3-bromo-4-fluorophenyl)methyl]triazol-4-yl]propanoic acid (CID 107460898) is 3-[1-[(3-bromo-4-fluorophenyl)methyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(3-bromo-4-fluorophenyl)methyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[(3-bromo-4-fluorophenyl)methyl]triazol-4-yl]propanoic acid is O=C(O)CCc1cn(Cc2ccc(F)c(Br)c2)nn1.
What is the InChIKey of 3-[1-[(3-bromo-4-fluorophenyl)methyl]triazol-4-yl]propanoic acid?
The InChIKey is WMHQGDYLKYZLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3O2/c13-10-5-8(1-3-11(10)14)6-17-7-9(15-16-17)2-4-12(18)19/h1,3,5,7H,2,4,6H2,(H,18,19).
What are the key properties of 3-[1-[(3-bromo-4-fluorophenyl)methyl]triazol-4-yl]propanoic acid?
3-[1-[(3-bromo-4-fluorophenyl)methyl]triazol-4-yl]propanoic acid has a molecular weight of 328.14 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-bromo-4-fluorophenyl)methyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 107460898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).