2-(4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)butanoic acid

C15H15N3O3 — CID 53212574

IUPAC2-(4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)butanoic acid
SMILESCCC(C(=O)O)n1nc(C)n2c(cc3ccccc32)c1=O
InChIInChI=1S/C15H15N3O3/c1-3-11(15(20)21)18-14(19)13-8-10-6-4-5-7-12(10)17(13)9(2)16-18/h4-8,11H,3H2,1-2H3,(H,20,21)
InChIKeyLDNYFWUPZSZVHY-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.99
Rot. Bonds3

About 2-(4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)butanoic acid

2-(4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)butanoic acid (PubChem CID 53212574) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-(4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)butanoic acid.

Molecular Properties

Compound Name2-(4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)butanoic acid
PubChem CID53212574
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name2-(4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)butanoic acid
SMILESCCC(C(=O)O)n1nc(C)n2c(cc3ccccc32)c1=O
InChIInChI=1S/C15H15N3O3/c1-3-11(15(20)21)18-14(19)13-8-10-6-4-5-7-12(10)17(13)9(2)16-18/h4-8,11H,3H2,1-2H3,(H,20,21)
InChIKeyLDNYFWUPZSZVHY-UHFFFAOYSA-N
XLogP1.99
TPSA76.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)butanoic acid?
The IUPAC name of 2-(4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)butanoic acid (CID 53212574) is 2-(4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)butanoic acid.
What is the SMILES notation for 2-(4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)butanoic acid?
The canonical SMILES for 2-(4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)butanoic acid is CCC(C(=O)O)n1nc(C)n2c(cc3ccccc32)c1=O.
What is the InChIKey of 2-(4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)butanoic acid?
The InChIKey is LDNYFWUPZSZVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-3-11(15(20)21)18-14(19)13-8-10-6-4-5-7-12(10)17(13)9(2)16-18/h4-8,11H,3H2,1-2H3,(H,20,21).
What are the key properties of 2-(4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)butanoic acid?
2-(4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)butanoic acid has a molecular weight of 285.30 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)butanoic acid is sourced from PubChem (CID 53212574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).