10-benzyl-2H-[1,2,4]triazino[4,3-a]benzimidazole-3,4-dione

C16H12N4O2 — CID 5305167

IUPAC10-benzyl-2H-[1,2,4]triazino[4,3-a]benzimidazole-3,4-dione
SMILESO=c1[nH]nc2n(Cc3ccccc3)c3ccccc3n2c1=O
InChIInChI=1S/C16H12N4O2/c21-14-15(22)20-13-9-5-4-8-12(13)19(16(20)18-17-14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,17,21)
InChIKeyHTGGLIWDEUGFAW-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.39
Rot. Bonds2

About 10-benzyl-2H-[1,2,4]triazino[4,3-a]benzimidazole-3,4-dione

10-benzyl-2H-[1,2,4]triazino[4,3-a]benzimidazole-3,4-dione (PubChem CID 5305167) has the molecular formula C16H12N4O2 and a molecular weight of 292.30 g/mol. Its IUPAC name is 10-benzyl-2H-[1,2,4]triazino[4,3-a]benzimidazole-3,4-dione.

Molecular Properties

Compound Name10-benzyl-2H-[1,2,4]triazino[4,3-a]benzimidazole-3,4-dione
PubChem CID5305167
Molecular FormulaC16H12N4O2
Molecular Weight292.30 g/mol
Exact Mass292.10
IUPAC Name10-benzyl-2H-[1,2,4]triazino[4,3-a]benzimidazole-3,4-dione
SMILESO=c1[nH]nc2n(Cc3ccccc3)c3ccccc3n2c1=O
InChIInChI=1S/C16H12N4O2/c21-14-15(22)20-13-9-5-4-8-12(13)19(16(20)18-17-14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,17,21)
InChIKeyHTGGLIWDEUGFAW-UHFFFAOYSA-N
XLogP1.39
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 10-benzyl-2H-[1,2,4]triazino[4,3-a]benzimidazole-3,4-dione?
The IUPAC name of 10-benzyl-2H-[1,2,4]triazino[4,3-a]benzimidazole-3,4-dione (CID 5305167) is 10-benzyl-2H-[1,2,4]triazino[4,3-a]benzimidazole-3,4-dione.
What is the SMILES notation for 10-benzyl-2H-[1,2,4]triazino[4,3-a]benzimidazole-3,4-dione?
The canonical SMILES for 10-benzyl-2H-[1,2,4]triazino[4,3-a]benzimidazole-3,4-dione is O=c1[nH]nc2n(Cc3ccccc3)c3ccccc3n2c1=O.
What is the InChIKey of 10-benzyl-2H-[1,2,4]triazino[4,3-a]benzimidazole-3,4-dione?
The InChIKey is HTGGLIWDEUGFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O2/c21-14-15(22)20-13-9-5-4-8-12(13)19(16(20)18-17-14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,17,21).
What are the key properties of 10-benzyl-2H-[1,2,4]triazino[4,3-a]benzimidazole-3,4-dione?
10-benzyl-2H-[1,2,4]triazino[4,3-a]benzimidazole-3,4-dione has a molecular weight of 292.30 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-benzyl-2H-[1,2,4]triazino[4,3-a]benzimidazole-3,4-dione is sourced from PubChem (CID 5305167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).