2-amino-3-[1-(4-bromo-2-ethylphenyl)triazol-4-yl]propanoic acid

C13H15BrN4O2 — CID 116734875

IUPAC2-amino-3-[1-(4-bromo-2-ethylphenyl)triazol-4-yl]propanoic acid
SMILESCCc1cc(Br)ccc1-n1cc(CC(N)C(=O)O)nn1
InChIInChI=1S/C13H15BrN4O2/c1-2-8-5-9(14)3-4-12(8)18-7-10(16-17-18)6-11(15)13(19)20/h3-5,7,11H,2,6,15H2,1H3,(H,19,20)
InChIKeyJJVKKYLVUTUHCD-UHFFFAOYSA-N
MW339.19 g/mol
LogP1.55
Rot. Bonds5

About 2-amino-3-[1-(4-bromo-2-ethylphenyl)triazol-4-yl]propanoic acid

2-amino-3-[1-(4-bromo-2-ethylphenyl)triazol-4-yl]propanoic acid (PubChem CID 116734875) has the molecular formula C13H15BrN4O2 and a molecular weight of 339.19 g/mol. Its IUPAC name is 2-amino-3-[1-(4-bromo-2-ethylphenyl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[1-(4-bromo-2-ethylphenyl)triazol-4-yl]propanoic acid
PubChem CID116734875
Molecular FormulaC13H15BrN4O2
Molecular Weight339.19 g/mol
Exact Mass338.04
IUPAC Name2-amino-3-[1-(4-bromo-2-ethylphenyl)triazol-4-yl]propanoic acid
SMILESCCc1cc(Br)ccc1-n1cc(CC(N)C(=O)O)nn1
InChIInChI=1S/C13H15BrN4O2/c1-2-8-5-9(14)3-4-12(8)18-7-10(16-17-18)6-11(15)13(19)20/h3-5,7,11H,2,6,15H2,1H3,(H,19,20)
InChIKeyJJVKKYLVUTUHCD-UHFFFAOYSA-N
XLogP1.55
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-[1-(2,3-dimethylphenyl)triazol-4-yl]propanoic acid
CID 116734767
2-[1-(4-bromo-2-fluorophenyl)triazol-4-yl]acetic acid
CID 107461136
(2S)-2-amino-3-(1-quinolin-4-yltriazol-4-yl)propanoic acid
CID 171933592
2-amino-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]propanoic acid
CID 116734811
2-amino-3-(5-bromo-2-ethoxyphenyl)propanoic acid
CID 170879238
2-amino-3-(1-pentyltriazol-4-yl)propanoic acid
CID 91449127
2-amino-3-(1-decyltriazol-4-yl)propanoic acid
CID 116735123
5-[1-(2,4-dibromophenyl)triazol-4-yl]pentanoic acid
CID 104538602
(2R)-2-amino-3-(2-amino-4-bromophenyl)propanoic acid
CID 130607819
2-amino-3-(1-benzyltriazol-4-yl)propanoic acid
CID 24884626
2-amino-3-[1-(2-ethoxyethyl)triazol-4-yl]propanoic acid
CID 116735117
2-amino-3-(4-bromophenyl)propanoic acid;2-amino-3-(4-ethylphenyl)propanoic acid;ethane
CID 145152380

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-(4-bromo-2-ethylphenyl)triazol-4-yl]propanoic acid?
The IUPAC name of 2-amino-3-[1-(4-bromo-2-ethylphenyl)triazol-4-yl]propanoic acid (CID 116734875) is 2-amino-3-[1-(4-bromo-2-ethylphenyl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[1-(4-bromo-2-ethylphenyl)triazol-4-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[1-(4-bromo-2-ethylphenyl)triazol-4-yl]propanoic acid is CCc1cc(Br)ccc1-n1cc(CC(N)C(=O)O)nn1.
What is the InChIKey of 2-amino-3-[1-(4-bromo-2-ethylphenyl)triazol-4-yl]propanoic acid?
The InChIKey is JJVKKYLVUTUHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O2/c1-2-8-5-9(14)3-4-12(8)18-7-10(16-17-18)6-11(15)13(19)20/h3-5,7,11H,2,6,15H2,1H3,(H,19,20).
What are the key properties of 2-amino-3-[1-(4-bromo-2-ethylphenyl)triazol-4-yl]propanoic acid?
2-amino-3-[1-(4-bromo-2-ethylphenyl)triazol-4-yl]propanoic acid has a molecular weight of 339.19 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-(4-bromo-2-ethylphenyl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 116734875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).