2-(3-oxo-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid

C11H8N4O3 — CID 154732246

IUPAC2-(3-oxo-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid
SMILESO=C(O)Cn1c2ccccc2c2n[nH]c(=O)nc21
InChIInChI=1S/C11H8N4O3/c16-8(17)5-15-7-4-2-1-3-6(7)9-10(15)12-11(18)14-13-9/h1-4H,5H2,(H,16,17)(H,12,14,18)
InChIKeyQCXGAVTUFVFJIT-UHFFFAOYSA-N
MW244.21 g/mol
LogP0.36
Rot. Bonds2

About 2-(3-oxo-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid

2-(3-oxo-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid (PubChem CID 154732246) has the molecular formula C11H8N4O3 and a molecular weight of 244.21 g/mol. Its IUPAC name is 2-(3-oxo-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid.

Molecular Properties

Compound Name2-(3-oxo-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid
PubChem CID154732246
Molecular FormulaC11H8N4O3
Molecular Weight244.21 g/mol
Exact Mass244.06
IUPAC Name2-(3-oxo-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid
SMILESO=C(O)Cn1c2ccccc2c2n[nH]c(=O)nc21
InChIInChI=1S/C11H8N4O3/c16-8(17)5-15-7-4-2-1-3-6(7)9-10(15)12-11(18)14-13-9/h1-4H,5H2,(H,16,17)(H,12,14,18)
InChIKeyQCXGAVTUFVFJIT-UHFFFAOYSA-N
XLogP0.36
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid?
The IUPAC name of 2-(3-oxo-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid (CID 154732246) is 2-(3-oxo-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid.
What is the SMILES notation for 2-(3-oxo-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid?
The canonical SMILES for 2-(3-oxo-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid is O=C(O)Cn1c2ccccc2c2n[nH]c(=O)nc21.
What is the InChIKey of 2-(3-oxo-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid?
The InChIKey is QCXGAVTUFVFJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O3/c16-8(17)5-15-7-4-2-1-3-6(7)9-10(15)12-11(18)14-13-9/h1-4H,5H2,(H,16,17)(H,12,14,18).
What are the key properties of 2-(3-oxo-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid?
2-(3-oxo-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid has a molecular weight of 244.21 g/mol, XLogP of 0.36, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid is sourced from PubChem (CID 154732246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).