butyl 1-oxo-3-phenyl-4H-[1,2,4]triazino[4,5-a]benzimidazole-2-carboxylate

C20H20N4O3 — CID 162351907

IUPACbutyl 1-oxo-3-phenyl-4H-[1,2,4]triazino[4,5-a]benzimidazole-2-carboxylate
SMILESCCCCOC(=O)N1C(=O)n2c(nc3ccccc32)CN1c1ccccc1
InChIInChI=1S/C20H20N4O3/c1-2-3-13-27-20(26)24-19(25)23-17-12-8-7-11-16(17)21-18(23)14-22(24)15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3
InChIKeyFIYLERSFEFBNKO-UHFFFAOYSA-N
MW364.41 g/mol
LogP4.18
Rot. Bonds4

About butyl 1-oxo-3-phenyl-4H-[1,2,4]triazino[4,5-a]benzimidazole-2-carboxylate

butyl 1-oxo-3-phenyl-4H-[1,2,4]triazino[4,5-a]benzimidazole-2-carboxylate (PubChem CID 162351907) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is butyl 1-oxo-3-phenyl-4H-[1,2,4]triazino[4,5-a]benzimidazole-2-carboxylate.

Molecular Properties

Compound Namebutyl 1-oxo-3-phenyl-4H-[1,2,4]triazino[4,5-a]benzimidazole-2-carboxylate
PubChem CID162351907
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Namebutyl 1-oxo-3-phenyl-4H-[1,2,4]triazino[4,5-a]benzimidazole-2-carboxylate
SMILESCCCCOC(=O)N1C(=O)n2c(nc3ccccc32)CN1c1ccccc1
InChIInChI=1S/C20H20N4O3/c1-2-3-13-27-20(26)24-19(25)23-17-12-8-7-11-16(17)21-18(23)14-22(24)15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3
InChIKeyFIYLERSFEFBNKO-UHFFFAOYSA-N
XLogP4.18
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 1-oxo-3-phenyl-4H-[1,2,4]triazino[4,5-a]benzimidazole-2-carboxylate?
The IUPAC name of butyl 1-oxo-3-phenyl-4H-[1,2,4]triazino[4,5-a]benzimidazole-2-carboxylate (CID 162351907) is butyl 1-oxo-3-phenyl-4H-[1,2,4]triazino[4,5-a]benzimidazole-2-carboxylate.
What is the SMILES notation for butyl 1-oxo-3-phenyl-4H-[1,2,4]triazino[4,5-a]benzimidazole-2-carboxylate?
The canonical SMILES for butyl 1-oxo-3-phenyl-4H-[1,2,4]triazino[4,5-a]benzimidazole-2-carboxylate is CCCCOC(=O)N1C(=O)n2c(nc3ccccc32)CN1c1ccccc1.
What is the InChIKey of butyl 1-oxo-3-phenyl-4H-[1,2,4]triazino[4,5-a]benzimidazole-2-carboxylate?
The InChIKey is FIYLERSFEFBNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-2-3-13-27-20(26)24-19(25)23-17-12-8-7-11-16(17)21-18(23)14-22(24)15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3.
What are the key properties of butyl 1-oxo-3-phenyl-4H-[1,2,4]triazino[4,5-a]benzimidazole-2-carboxylate?
butyl 1-oxo-3-phenyl-4H-[1,2,4]triazino[4,5-a]benzimidazole-2-carboxylate has a molecular weight of 364.41 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-oxo-3-phenyl-4H-[1,2,4]triazino[4,5-a]benzimidazole-2-carboxylate is sourced from PubChem (CID 162351907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).