3-amino-2-[3-(4-methyltriazol-2-yl)phenyl]propanoic acid

C12H14N4O2 — CID 115003805

IUPAC3-amino-2-[3-(4-methyltriazol-2-yl)phenyl]propanoic acid
SMILESCc1cnn(-c2cccc(C(CN)C(=O)O)c2)n1
InChIInChI=1S/C12H14N4O2/c1-8-7-14-16(15-8)10-4-2-3-9(5-10)11(6-13)12(17)18/h2-5,7,11H,6,13H2,1H3,(H,17,18)
InChIKeyDDDPDGLFVHWGBV-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.70
Rot. Bonds4

About 3-amino-2-[3-(4-methyltriazol-2-yl)phenyl]propanoic acid

3-amino-2-[3-(4-methyltriazol-2-yl)phenyl]propanoic acid (PubChem CID 115003805) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-amino-2-[3-(4-methyltriazol-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-2-[3-(4-methyltriazol-2-yl)phenyl]propanoic acid
PubChem CID115003805
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name3-amino-2-[3-(4-methyltriazol-2-yl)phenyl]propanoic acid
SMILESCc1cnn(-c2cccc(C(CN)C(=O)O)c2)n1
InChIInChI=1S/C12H14N4O2/c1-8-7-14-16(15-8)10-4-2-3-9(5-10)11(6-13)12(17)18/h2-5,7,11H,6,13H2,1H3,(H,17,18)
InChIKeyDDDPDGLFVHWGBV-UHFFFAOYSA-N
XLogP0.70
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[3-(4-methyltriazol-2-yl)phenyl]propanoic acid?
The IUPAC name of 3-amino-2-[3-(4-methyltriazol-2-yl)phenyl]propanoic acid (CID 115003805) is 3-amino-2-[3-(4-methyltriazol-2-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-2-[3-(4-methyltriazol-2-yl)phenyl]propanoic acid?
The canonical SMILES for 3-amino-2-[3-(4-methyltriazol-2-yl)phenyl]propanoic acid is Cc1cnn(-c2cccc(C(CN)C(=O)O)c2)n1.
What is the InChIKey of 3-amino-2-[3-(4-methyltriazol-2-yl)phenyl]propanoic acid?
The InChIKey is DDDPDGLFVHWGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-8-7-14-16(15-8)10-4-2-3-9(5-10)11(6-13)12(17)18/h2-5,7,11H,6,13H2,1H3,(H,17,18).
What are the key properties of 3-amino-2-[3-(4-methyltriazol-2-yl)phenyl]propanoic acid?
3-amino-2-[3-(4-methyltriazol-2-yl)phenyl]propanoic acid has a molecular weight of 246.27 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[3-(4-methyltriazol-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 115003805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).