3-(2-aminophenyl)-6-(3,4-dimethylphenyl)-4H-1,2,4-triazin-5-one

C17H16N4O — CID 135938855

IUPAC3-(2-aminophenyl)-6-(3,4-dimethylphenyl)-4H-1,2,4-triazin-5-one
SMILESCc1ccc(-c2nnc(-c3ccccc3N)[nH]c2=O)cc1C
InChIInChI=1S/C17H16N4O/c1-10-7-8-12(9-11(10)2)15-17(22)19-16(21-20-15)13-5-3-4-6-14(13)18/h3-9H,18H2,1-2H3,(H,19,21,22)
InChIKeyFIVQONGXNCSEKH-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.70
Rot. Bonds2

About 3-(2-aminophenyl)-6-(3,4-dimethylphenyl)-4H-1,2,4-triazin-5-one

3-(2-aminophenyl)-6-(3,4-dimethylphenyl)-4H-1,2,4-triazin-5-one (PubChem CID 135938855) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-(2-aminophenyl)-6-(3,4-dimethylphenyl)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(2-aminophenyl)-6-(3,4-dimethylphenyl)-4H-1,2,4-triazin-5-one
PubChem CID135938855
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name3-(2-aminophenyl)-6-(3,4-dimethylphenyl)-4H-1,2,4-triazin-5-one
SMILESCc1ccc(-c2nnc(-c3ccccc3N)[nH]c2=O)cc1C
InChIInChI=1S/C17H16N4O/c1-10-7-8-12(9-11(10)2)15-17(22)19-16(21-20-15)13-5-3-4-6-14(13)18/h3-9H,18H2,1-2H3,(H,19,21,22)
InChIKeyFIVQONGXNCSEKH-UHFFFAOYSA-N
XLogP2.70
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-aminophenyl)-6-(3,4-dimethylphenyl)-4H-1,2,4-triazin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-6-(3,4-dimethylphenyl)-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(2-aminophenyl)-6-(3,4-dimethylphenyl)-4H-1,2,4-triazin-5-one (CID 135938855) is 3-(2-aminophenyl)-6-(3,4-dimethylphenyl)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(2-aminophenyl)-6-(3,4-dimethylphenyl)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(2-aminophenyl)-6-(3,4-dimethylphenyl)-4H-1,2,4-triazin-5-one is Cc1ccc(-c2nnc(-c3ccccc3N)[nH]c2=O)cc1C.
What is the InChIKey of 3-(2-aminophenyl)-6-(3,4-dimethylphenyl)-4H-1,2,4-triazin-5-one?
The InChIKey is FIVQONGXNCSEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O/c1-10-7-8-12(9-11(10)2)15-17(22)19-16(21-20-15)13-5-3-4-6-14(13)18/h3-9H,18H2,1-2H3,(H,19,21,22).
What are the key properties of 3-(2-aminophenyl)-6-(3,4-dimethylphenyl)-4H-1,2,4-triazin-5-one?
3-(2-aminophenyl)-6-(3,4-dimethylphenyl)-4H-1,2,4-triazin-5-one has a molecular weight of 292.34 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-6-(3,4-dimethylphenyl)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135938855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).