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

C18H14N4O3 — CID 155551543

IUPAC2-(2-benzyl-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid
SMILESO=C(O)Cn1c2ccccc2c2nn(Cc3ccccc3)c(=O)nc21
InChIInChI=1S/C18H14N4O3/c23-15(24)11-21-14-9-5-4-8-13(14)16-17(21)19-18(25)22(20-16)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,23,24)
InChIKeyVWEMLKWYTPWLQC-UHFFFAOYSA-N
MW334.34 g/mol
LogP1.88
Rot. Bonds4

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

2-(2-benzyl-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid (PubChem CID 155551543) has the molecular formula C18H14N4O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is 2-(2-benzyl-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid.

Molecular Properties

Compound Name2-(2-benzyl-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid
PubChem CID155551543
Molecular FormulaC18H14N4O3
Molecular Weight334.34 g/mol
Exact Mass334.11
IUPAC Name2-(2-benzyl-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid
SMILESO=C(O)Cn1c2ccccc2c2nn(Cc3ccccc3)c(=O)nc21
InChIInChI=1S/C18H14N4O3/c23-15(24)11-21-14-9-5-4-8-13(14)16-17(21)19-18(25)22(20-16)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,23,24)
InChIKeyVWEMLKWYTPWLQC-UHFFFAOYSA-N
XLogP1.88
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid?
The IUPAC name of 2-(2-benzyl-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid (CID 155551543) is 2-(2-benzyl-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid.
What is the SMILES notation for 2-(2-benzyl-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid?
The canonical SMILES for 2-(2-benzyl-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid is O=C(O)Cn1c2ccccc2c2nn(Cc3ccccc3)c(=O)nc21.
What is the InChIKey of 2-(2-benzyl-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid?
The InChIKey is VWEMLKWYTPWLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3/c23-15(24)11-21-14-9-5-4-8-13(14)16-17(21)19-18(25)22(20-16)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,23,24).
What are the key properties of 2-(2-benzyl-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid?
2-(2-benzyl-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid has a molecular weight of 334.34 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid is sourced from PubChem (CID 155551543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).