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

C14H14N4O4 — CID 11001123

IUPAC2-(3,4-dioxo-10-propyl-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetic acid
SMILESCCCn1c2ccccc2n2c(=O)c(=O)n(CC(=O)O)nc12
InChIInChI=1S/C14H14N4O4/c1-2-7-16-9-5-3-4-6-10(9)18-13(22)12(21)17(8-11(19)20)15-14(16)18/h3-6H,2,7-8H2,1H3,(H,19,20)
InChIKeyZEVDLWNKNMEOCH-UHFFFAOYSA-N
MW302.29 g/mol
LogP0.31
Rot. Bonds4

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

2-(3,4-dioxo-10-propyl-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetic acid (PubChem CID 11001123) has the molecular formula C14H14N4O4 and a molecular weight of 302.29 g/mol. Its IUPAC name is 2-(3,4-dioxo-10-propyl-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(3,4-dioxo-10-propyl-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetic acid
PubChem CID11001123
Molecular FormulaC14H14N4O4
Molecular Weight302.29 g/mol
Exact Mass302.10
IUPAC Name2-(3,4-dioxo-10-propyl-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetic acid
SMILESCCCn1c2ccccc2n2c(=O)c(=O)n(CC(=O)O)nc12
InChIInChI=1S/C14H14N4O4/c1-2-7-16-9-5-3-4-6-10(9)18-13(22)12(21)17(8-11(19)20)15-14(16)18/h3-6H,2,7-8H2,1H3,(H,19,20)
InChIKeyZEVDLWNKNMEOCH-UHFFFAOYSA-N
XLogP0.31
TPSA98.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 50.31
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-(3,4-dioxo-10-propyl-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetic acid?
The IUPAC name of 2-(3,4-dioxo-10-propyl-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetic acid (CID 11001123) is 2-(3,4-dioxo-10-propyl-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetic acid.
What is the SMILES notation for 2-(3,4-dioxo-10-propyl-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetic acid?
The canonical SMILES for 2-(3,4-dioxo-10-propyl-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetic acid is CCCn1c2ccccc2n2c(=O)c(=O)n(CC(=O)O)nc12.
What is the InChIKey of 2-(3,4-dioxo-10-propyl-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetic acid?
The InChIKey is ZEVDLWNKNMEOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4/c1-2-7-16-9-5-3-4-6-10(9)18-13(22)12(21)17(8-11(19)20)15-14(16)18/h3-6H,2,7-8H2,1H3,(H,19,20).
What are the key properties of 2-(3,4-dioxo-10-propyl-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetic acid?
2-(3,4-dioxo-10-propyl-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetic acid has a molecular weight of 302.29 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dioxo-10-propyl-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetic acid is sourced from PubChem (CID 11001123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).