6-hexyl-6-methyl-3-phenyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one

C23H26N4O — CID 75445236

IUPAC6-hexyl-6-methyl-3-phenyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one
SMILESCCCCCCC1(C)Nc2ccccc2-c2nc(=O)c(-c3ccccc3)nn21
InChIInChI=1S/C23H26N4O/c1-3-4-5-11-16-23(2)25-19-15-10-9-14-18(19)21-24-22(28)20(26-27(21)23)17-12-7-6-8-13-17/h6-10,12-15,25H,3-5,11,16H2,1-2H3
InChIKeyOSFNDDZNYOZTMY-UHFFFAOYSA-N
MW374.49 g/mol
LogP5.04
Rot. Bonds6

About 6-hexyl-6-methyl-3-phenyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one

6-hexyl-6-methyl-3-phenyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one (PubChem CID 75445236) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is 6-hexyl-6-methyl-3-phenyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one.

Molecular Properties

Compound Name6-hexyl-6-methyl-3-phenyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one
PubChem CID75445236
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC Name6-hexyl-6-methyl-3-phenyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one
SMILESCCCCCCC1(C)Nc2ccccc2-c2nc(=O)c(-c3ccccc3)nn21
InChIInChI=1S/C23H26N4O/c1-3-4-5-11-16-23(2)25-19-15-10-9-14-18(19)21-24-22(28)20(26-27(21)23)17-12-7-6-8-13-17/h6-10,12-15,25H,3-5,11,16H2,1-2H3
InChIKeyOSFNDDZNYOZTMY-UHFFFAOYSA-N
XLogP5.04
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.49
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-hexyl-6-methyl-3-phenyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one?
The IUPAC name of 6-hexyl-6-methyl-3-phenyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one (CID 75445236) is 6-hexyl-6-methyl-3-phenyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one.
What is the SMILES notation for 6-hexyl-6-methyl-3-phenyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one?
The canonical SMILES for 6-hexyl-6-methyl-3-phenyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one is CCCCCCC1(C)Nc2ccccc2-c2nc(=O)c(-c3ccccc3)nn21.
What is the InChIKey of 6-hexyl-6-methyl-3-phenyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one?
The InChIKey is OSFNDDZNYOZTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O/c1-3-4-5-11-16-23(2)25-19-15-10-9-14-18(19)21-24-22(28)20(26-27(21)23)17-12-7-6-8-13-17/h6-10,12-15,25H,3-5,11,16H2,1-2H3.
What are the key properties of 6-hexyl-6-methyl-3-phenyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one?
6-hexyl-6-methyl-3-phenyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one has a molecular weight of 374.49 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexyl-6-methyl-3-phenyl-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one is sourced from PubChem (CID 75445236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).