3-(3-oxo-5-phenyl-1,2,4-triazin-2-yl)propanoic acid

C12H11N3O3 — CID 51345701

IUPAC3-(3-oxo-5-phenyl-1,2,4-triazin-2-yl)propanoic acid
SMILESO=C(O)CCn1ncc(-c2ccccc2)nc1=O
InChIInChI=1S/C12H11N3O3/c16-11(17)6-7-15-12(18)14-10(8-13-15)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,16,17)
InChIKeyVHDVLKSZHCWGSO-UHFFFAOYSA-N
MW245.24 g/mol
LogP0.78
Rot. Bonds4

About 3-(3-oxo-5-phenyl-1,2,4-triazin-2-yl)propanoic acid

3-(3-oxo-5-phenyl-1,2,4-triazin-2-yl)propanoic acid (PubChem CID 51345701) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 3-(3-oxo-5-phenyl-1,2,4-triazin-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-oxo-5-phenyl-1,2,4-triazin-2-yl)propanoic acid
PubChem CID51345701
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name3-(3-oxo-5-phenyl-1,2,4-triazin-2-yl)propanoic acid
SMILESO=C(O)CCn1ncc(-c2ccccc2)nc1=O
InChIInChI=1S/C12H11N3O3/c16-11(17)6-7-15-12(18)14-10(8-13-15)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,16,17)
InChIKeyVHDVLKSZHCWGSO-UHFFFAOYSA-N
XLogP0.78
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-5-phenyl-1,2,4-triazin-2-yl)propanoic acid?
The IUPAC name of 3-(3-oxo-5-phenyl-1,2,4-triazin-2-yl)propanoic acid (CID 51345701) is 3-(3-oxo-5-phenyl-1,2,4-triazin-2-yl)propanoic acid.
What is the SMILES notation for 3-(3-oxo-5-phenyl-1,2,4-triazin-2-yl)propanoic acid?
The canonical SMILES for 3-(3-oxo-5-phenyl-1,2,4-triazin-2-yl)propanoic acid is O=C(O)CCn1ncc(-c2ccccc2)nc1=O.
What is the InChIKey of 3-(3-oxo-5-phenyl-1,2,4-triazin-2-yl)propanoic acid?
The InChIKey is VHDVLKSZHCWGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c16-11(17)6-7-15-12(18)14-10(8-13-15)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,16,17).
What are the key properties of 3-(3-oxo-5-phenyl-1,2,4-triazin-2-yl)propanoic acid?
3-(3-oxo-5-phenyl-1,2,4-triazin-2-yl)propanoic acid has a molecular weight of 245.24 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-5-phenyl-1,2,4-triazin-2-yl)propanoic acid is sourced from PubChem (CID 51345701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).