3-(4-bromophenyl)-2-(3-ethyltriazol-4-yl)propanoic acid

C13H14BrN3O2 — CID 114223536

IUPAC3-(4-bromophenyl)-2-(3-ethyltriazol-4-yl)propanoic acid
SMILESCCn1nncc1C(Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C13H14BrN3O2/c1-2-17-12(8-15-16-17)11(13(18)19)7-9-3-5-10(14)6-4-9/h3-6,8,11H,2,7H2,1H3,(H,18,19)
InChIKeyCGGBEJLWDRXBKH-UHFFFAOYSA-N
MW324.18 g/mol
LogP2.47
Rot. Bonds5

About 3-(4-bromophenyl)-2-(3-ethyltriazol-4-yl)propanoic acid

3-(4-bromophenyl)-2-(3-ethyltriazol-4-yl)propanoic acid (PubChem CID 114223536) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-(3-ethyltriazol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-(3-ethyltriazol-4-yl)propanoic acid
PubChem CID114223536
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name3-(4-bromophenyl)-2-(3-ethyltriazol-4-yl)propanoic acid
SMILESCCn1nncc1C(Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C13H14BrN3O2/c1-2-17-12(8-15-16-17)11(13(18)19)7-9-3-5-10(14)6-4-9/h3-6,8,11H,2,7H2,1H3,(H,18,19)
InChIKeyCGGBEJLWDRXBKH-UHFFFAOYSA-N
XLogP2.47
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromophenyl)-2-(5-fluoropyrimidin-2-yl)propanoic acid
CID 104606821
(5-bromo-2-fluorophenyl)-(3-ethyltriazol-4-yl)methanol
CID 114212999
2-(3-bromo-5-methyl-2-pyridinyl)-3-(4-bromophenyl)propanoic acid
CID 105368877
(2R)-2-(4-bromophenyl)butanoic acid
CID 38988623
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
2-(3-bromophenyl)-1-(3-propyltriazol-4-yl)ethanol
CID 114686324
3-(4-bromophenyl)-2-(3-methoxy-2-pyridinyl)propanoic acid
CID 104572566
3-(4-bromophenyl)-2-(4-fluorophenyl)propanoic acid
CID 79434042
2-(4-chlorophenyl)-1-(3-ethyltriazol-4-yl)-N-methylethanamine
CID 114213157
2-(5-bromopyrimidin-2-yl)-3-(4-methylphenyl)propanoic acid
CID 104573110
3-[4-(4-bromophenoxy)phenyl]-2-phenylpropanoic acid
CID 20984736
N-[(4-bromophenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 114687035

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-(3-ethyltriazol-4-yl)propanoic acid?
The IUPAC name of 3-(4-bromophenyl)-2-(3-ethyltriazol-4-yl)propanoic acid (CID 114223536) is 3-(4-bromophenyl)-2-(3-ethyltriazol-4-yl)propanoic acid.
What is the SMILES notation for 3-(4-bromophenyl)-2-(3-ethyltriazol-4-yl)propanoic acid?
The canonical SMILES for 3-(4-bromophenyl)-2-(3-ethyltriazol-4-yl)propanoic acid is CCn1nncc1C(Cc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 3-(4-bromophenyl)-2-(3-ethyltriazol-4-yl)propanoic acid?
The InChIKey is CGGBEJLWDRXBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-2-17-12(8-15-16-17)11(13(18)19)7-9-3-5-10(14)6-4-9/h3-6,8,11H,2,7H2,1H3,(H,18,19).
What are the key properties of 3-(4-bromophenyl)-2-(3-ethyltriazol-4-yl)propanoic acid?
3-(4-bromophenyl)-2-(3-ethyltriazol-4-yl)propanoic acid has a molecular weight of 324.18 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-(3-ethyltriazol-4-yl)propanoic acid is sourced from PubChem (CID 114223536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).