2-amino-3-[1-(2,3-dimethylphenyl)triazol-4-yl]propanoic acid

C13H16N4O2 — CID 116734767

IUPAC2-amino-3-[1-(2,3-dimethylphenyl)triazol-4-yl]propanoic acid
SMILESCc1cccc(-n2cc(CC(N)C(=O)O)nn2)c1C
InChIInChI=1S/C13H16N4O2/c1-8-4-3-5-12(9(8)2)17-7-10(15-16-17)6-11(14)13(18)19/h3-5,7,11H,6,14H2,1-2H3,(H,18,19)
InChIKeyQFKAXBUTJGCIMD-UHFFFAOYSA-N
MW260.30 g/mol
LogP0.84
Rot. Bonds4

About 2-amino-3-[1-(2,3-dimethylphenyl)triazol-4-yl]propanoic acid

2-amino-3-[1-(2,3-dimethylphenyl)triazol-4-yl]propanoic acid (PubChem CID 116734767) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 2-amino-3-[1-(2,3-dimethylphenyl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[1-(2,3-dimethylphenyl)triazol-4-yl]propanoic acid
PubChem CID116734767
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name2-amino-3-[1-(2,3-dimethylphenyl)triazol-4-yl]propanoic acid
SMILESCc1cccc(-n2cc(CC(N)C(=O)O)nn2)c1C
InChIInChI=1S/C13H16N4O2/c1-8-4-3-5-12(9(8)2)17-7-10(15-16-17)6-11(14)13(18)19/h3-5,7,11H,6,14H2,1-2H3,(H,18,19)
InChIKeyQFKAXBUTJGCIMD-UHFFFAOYSA-N
XLogP0.84
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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1-[1-(2-methylphenyl)triazol-4-yl]propan-2-amine
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(2R)-2-amino-3-(2,3-dimethylphenyl)propanoic acid
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1-[1-(2-fluoro-3-methylphenyl)triazol-4-yl]propan-2-ol
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2-amino-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]propanoic acid
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2-amino-3-(1-benzyltriazol-4-yl)propanoic acid
CID 24884626
4-[1-(2,3-dimethylphenyl)triazol-4-yl]benzoic acid
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2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanoic acid
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(2R)-2-amino-3-(2,6-dimethylphenyl)propanoic acid;hydrochloride
CID 154728811

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-(2,3-dimethylphenyl)triazol-4-yl]propanoic acid?
The IUPAC name of 2-amino-3-[1-(2,3-dimethylphenyl)triazol-4-yl]propanoic acid (CID 116734767) is 2-amino-3-[1-(2,3-dimethylphenyl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[1-(2,3-dimethylphenyl)triazol-4-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[1-(2,3-dimethylphenyl)triazol-4-yl]propanoic acid is Cc1cccc(-n2cc(CC(N)C(=O)O)nn2)c1C.
What is the InChIKey of 2-amino-3-[1-(2,3-dimethylphenyl)triazol-4-yl]propanoic acid?
The InChIKey is QFKAXBUTJGCIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-8-4-3-5-12(9(8)2)17-7-10(15-16-17)6-11(14)13(18)19/h3-5,7,11H,6,14H2,1-2H3,(H,18,19).
What are the key properties of 2-amino-3-[1-(2,3-dimethylphenyl)triazol-4-yl]propanoic acid?
2-amino-3-[1-(2,3-dimethylphenyl)triazol-4-yl]propanoic acid has a molecular weight of 260.30 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-(2,3-dimethylphenyl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 116734767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).