3-(3,4-dimethylanilino)-6-phenyl-1,2,4-triazinan-5-one

C17H20N4O — CID 78458052

IUPAC3-(3,4-dimethylanilino)-6-phenyl-1,2,4-triazinan-5-one
SMILESCc1ccc(NC2NNC(c3ccccc3)C(=O)N2)cc1C
InChIInChI=1S/C17H20N4O/c1-11-8-9-14(10-12(11)2)18-17-19-16(22)15(20-21-17)13-6-4-3-5-7-13/h3-10,15,17-18,20-21H,1-2H3,(H,19,22)
InChIKeyYKZHGFIMTWEYRO-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.96
Rot. Bonds3

About 3-(3,4-dimethylanilino)-6-phenyl-1,2,4-triazinan-5-one

3-(3,4-dimethylanilino)-6-phenyl-1,2,4-triazinan-5-one (PubChem CID 78458052) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-(3,4-dimethylanilino)-6-phenyl-1,2,4-triazinan-5-one.

Molecular Properties

Compound Name3-(3,4-dimethylanilino)-6-phenyl-1,2,4-triazinan-5-one
PubChem CID78458052
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name3-(3,4-dimethylanilino)-6-phenyl-1,2,4-triazinan-5-one
SMILESCc1ccc(NC2NNC(c3ccccc3)C(=O)N2)cc1C
InChIInChI=1S/C17H20N4O/c1-11-8-9-14(10-12(11)2)18-17-19-16(22)15(20-21-17)13-6-4-3-5-7-13/h3-10,15,17-18,20-21H,1-2H3,(H,19,22)
InChIKeyYKZHGFIMTWEYRO-UHFFFAOYSA-N
XLogP1.96
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylanilino)-6-phenyl-1,2,4-triazinan-5-one?
The IUPAC name of 3-(3,4-dimethylanilino)-6-phenyl-1,2,4-triazinan-5-one (CID 78458052) is 3-(3,4-dimethylanilino)-6-phenyl-1,2,4-triazinan-5-one.
What is the SMILES notation for 3-(3,4-dimethylanilino)-6-phenyl-1,2,4-triazinan-5-one?
The canonical SMILES for 3-(3,4-dimethylanilino)-6-phenyl-1,2,4-triazinan-5-one is Cc1ccc(NC2NNC(c3ccccc3)C(=O)N2)cc1C.
What is the InChIKey of 3-(3,4-dimethylanilino)-6-phenyl-1,2,4-triazinan-5-one?
The InChIKey is YKZHGFIMTWEYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O/c1-11-8-9-14(10-12(11)2)18-17-19-16(22)15(20-21-17)13-6-4-3-5-7-13/h3-10,15,17-18,20-21H,1-2H3,(H,19,22).
What are the key properties of 3-(3,4-dimethylanilino)-6-phenyl-1,2,4-triazinan-5-one?
3-(3,4-dimethylanilino)-6-phenyl-1,2,4-triazinan-5-one has a molecular weight of 296.37 g/mol, XLogP of 1.96, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylanilino)-6-phenyl-1,2,4-triazinan-5-one is sourced from PubChem (CID 78458052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).