3-(3,4-dimethylanilino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one

C19H20N4O — CID 135561027

IUPAC3-(3,4-dimethylanilino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCc1ccc(Cc2nnc(Nc3ccc(C)c(C)c3)[nH]c2=O)cc1
InChIInChI=1S/C19H20N4O/c1-12-4-7-15(8-5-12)11-17-18(24)21-19(23-22-17)20-16-9-6-13(2)14(3)10-16/h4-10H,11H2,1-3H3,(H2,20,21,23,24)
InChIKeyPJFBWQOEAQPMLO-UHFFFAOYSA-N
MW320.40 g/mol
LogP3.42
Rot. Bonds4

About 3-(3,4-dimethylanilino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one

3-(3,4-dimethylanilino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one (PubChem CID 135561027) has the molecular formula C19H20N4O and a molecular weight of 320.40 g/mol. Its IUPAC name is 3-(3,4-dimethylanilino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(3,4-dimethylanilino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one
PubChem CID135561027
Molecular FormulaC19H20N4O
Molecular Weight320.40 g/mol
Exact Mass320.16
IUPAC Name3-(3,4-dimethylanilino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCc1ccc(Cc2nnc(Nc3ccc(C)c(C)c3)[nH]c2=O)cc1
InChIInChI=1S/C19H20N4O/c1-12-4-7-15(8-5-12)11-17-18(24)21-19(23-22-17)20-16-9-6-13(2)14(3)10-16/h4-10H,11H2,1-3H3,(H2,20,21,23,24)
InChIKeyPJFBWQOEAQPMLO-UHFFFAOYSA-N
XLogP3.42
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylanilino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(3,4-dimethylanilino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one (CID 135561027) is 3-(3,4-dimethylanilino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(3,4-dimethylanilino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(3,4-dimethylanilino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one is Cc1ccc(Cc2nnc(Nc3ccc(C)c(C)c3)[nH]c2=O)cc1.
What is the InChIKey of 3-(3,4-dimethylanilino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one?
The InChIKey is PJFBWQOEAQPMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O/c1-12-4-7-15(8-5-12)11-17-18(24)21-19(23-22-17)20-16-9-6-13(2)14(3)10-16/h4-10H,11H2,1-3H3,(H2,20,21,23,24).
What are the key properties of 3-(3,4-dimethylanilino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one?
3-(3,4-dimethylanilino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one has a molecular weight of 320.40 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylanilino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135561027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).