2-[10-[(4-methylphenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid

C19H16N4O4 — CID 11079017

IUPAC2-[10-[(4-methylphenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid
SMILESCc1ccc(Cn2c3ccccc3n3c(=O)c(=O)n(CC(=O)O)nc23)cc1
InChIInChI=1S/C19H16N4O4/c1-12-6-8-13(9-7-12)10-21-14-4-2-3-5-15(14)23-18(27)17(26)22(11-16(24)25)20-19(21)23/h2-9H,10-11H2,1H3,(H,24,25)
InChIKeySUYKPDIZCHXYHD-UHFFFAOYSA-N
MW364.36 g/mol
LogP1.25
Rot. Bonds4

About 2-[10-[(4-methylphenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid

2-[10-[(4-methylphenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid (PubChem CID 11079017) has the molecular formula C19H16N4O4 and a molecular weight of 364.36 g/mol. Its IUPAC name is 2-[10-[(4-methylphenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[10-[(4-methylphenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid
PubChem CID11079017
Molecular FormulaC19H16N4O4
Molecular Weight364.36 g/mol
Exact Mass364.12
IUPAC Name2-[10-[(4-methylphenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid
SMILESCc1ccc(Cn2c3ccccc3n3c(=O)c(=O)n(CC(=O)O)nc23)cc1
InChIInChI=1S/C19H16N4O4/c1-12-6-8-13(9-7-12)10-21-14-4-2-3-5-15(14)23-18(27)17(26)22(11-16(24)25)20-19(21)23/h2-9H,10-11H2,1H3,(H,24,25)
InChIKeySUYKPDIZCHXYHD-UHFFFAOYSA-N
XLogP1.25
TPSA98.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[10-[(4-methylphenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid?
The IUPAC name of 2-[10-[(4-methylphenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid (CID 11079017) is 2-[10-[(4-methylphenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid.
What is the SMILES notation for 2-[10-[(4-methylphenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid?
The canonical SMILES for 2-[10-[(4-methylphenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid is Cc1ccc(Cn2c3ccccc3n3c(=O)c(=O)n(CC(=O)O)nc23)cc1.
What is the InChIKey of 2-[10-[(4-methylphenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid?
The InChIKey is SUYKPDIZCHXYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4/c1-12-6-8-13(9-7-12)10-21-14-4-2-3-5-15(14)23-18(27)17(26)22(11-16(24)25)20-19(21)23/h2-9H,10-11H2,1H3,(H,24,25).
What are the key properties of 2-[10-[(4-methylphenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid?
2-[10-[(4-methylphenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid has a molecular weight of 364.36 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-[(4-methylphenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid is sourced from PubChem (CID 11079017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).