3-(10-bromo-2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)propanoic acid

C19H13BrN4O3 — CID 56807074

IUPAC3-(10-bromo-2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)propanoic acid
SMILESO=C(O)CCc1nc2ccc(Br)cc2c2nc(=O)c(-c3ccccc3)nn12
InChIInChI=1S/C19H13BrN4O3/c20-12-6-7-14-13(10-12)18-22-19(27)17(11-4-2-1-3-5-11)23-24(18)15(21-14)8-9-16(25)26/h1-7,10H,8-9H2,(H,25,26)
InChIKeyREOZMLFKGVXPDD-UHFFFAOYSA-N
MW425.24 g/mol
LogP3.08
Rot. Bonds4

About 3-(10-bromo-2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)propanoic acid

3-(10-bromo-2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)propanoic acid (PubChem CID 56807074) has the molecular formula C19H13BrN4O3 and a molecular weight of 425.24 g/mol. Its IUPAC name is 3-(10-bromo-2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)propanoic acid.

Molecular Properties

Compound Name3-(10-bromo-2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)propanoic acid
PubChem CID56807074
Molecular FormulaC19H13BrN4O3
Molecular Weight425.24 g/mol
Exact Mass424.02
IUPAC Name3-(10-bromo-2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)propanoic acid
SMILESO=C(O)CCc1nc2ccc(Br)cc2c2nc(=O)c(-c3ccccc3)nn12
InChIInChI=1S/C19H13BrN4O3/c20-12-6-7-14-13(10-12)18-22-19(27)17(11-4-2-1-3-5-11)23-24(18)15(21-14)8-9-16(25)26/h1-7,10H,8-9H2,(H,25,26)
InChIKeyREOZMLFKGVXPDD-UHFFFAOYSA-N
XLogP3.08
TPSA97.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.24
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(10-bromo-2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)propanoic acid?
The IUPAC name of 3-(10-bromo-2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)propanoic acid (CID 56807074) is 3-(10-bromo-2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)propanoic acid.
What is the SMILES notation for 3-(10-bromo-2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)propanoic acid?
The canonical SMILES for 3-(10-bromo-2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)propanoic acid is O=C(O)CCc1nc2ccc(Br)cc2c2nc(=O)c(-c3ccccc3)nn12.
What is the InChIKey of 3-(10-bromo-2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)propanoic acid?
The InChIKey is REOZMLFKGVXPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN4O3/c20-12-6-7-14-13(10-12)18-22-19(27)17(11-4-2-1-3-5-11)23-24(18)15(21-14)8-9-16(25)26/h1-7,10H,8-9H2,(H,25,26).
What are the key properties of 3-(10-bromo-2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)propanoic acid?
3-(10-bromo-2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)propanoic acid has a molecular weight of 425.24 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(10-bromo-2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)propanoic acid is sourced from PubChem (CID 56807074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).