5,6-bis(4-methylphenyl)-2H-1,2,4-triazin-3-one

C17H15N3O — CID 13472144

IUPAC5,6-bis(4-methylphenyl)-2H-1,2,4-triazin-3-one
SMILESCc1ccc(-c2n[nH]c(=O)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C17H15N3O/c1-11-3-7-13(8-4-11)15-16(19-20-17(21)18-15)14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H,18,20,21)
InChIKeyIWQKHUCJZUTRRT-UHFFFAOYSA-N
MW277.33 g/mol
LogP3.12
Rot. Bonds2

About 5,6-bis(4-methylphenyl)-2H-1,2,4-triazin-3-one

5,6-bis(4-methylphenyl)-2H-1,2,4-triazin-3-one (PubChem CID 13472144) has the molecular formula C17H15N3O and a molecular weight of 277.33 g/mol. Its IUPAC name is 5,6-bis(4-methylphenyl)-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name5,6-bis(4-methylphenyl)-2H-1,2,4-triazin-3-one
PubChem CID13472144
Molecular FormulaC17H15N3O
Molecular Weight277.33 g/mol
Exact Mass277.12
IUPAC Name5,6-bis(4-methylphenyl)-2H-1,2,4-triazin-3-one
SMILESCc1ccc(-c2n[nH]c(=O)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C17H15N3O/c1-11-3-7-13(8-4-11)15-16(19-20-17(21)18-15)14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H,18,20,21)
InChIKeyIWQKHUCJZUTRRT-UHFFFAOYSA-N
XLogP3.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5,6-bis(4-methylphenyl)-2H-1,2,4-triazin-3-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 5,6-bis(4-methylphenyl)-2H-1,2,4-triazin-3-one?
The IUPAC name of 5,6-bis(4-methylphenyl)-2H-1,2,4-triazin-3-one (CID 13472144) is 5,6-bis(4-methylphenyl)-2H-1,2,4-triazin-3-one.
What is the SMILES notation for 5,6-bis(4-methylphenyl)-2H-1,2,4-triazin-3-one?
The canonical SMILES for 5,6-bis(4-methylphenyl)-2H-1,2,4-triazin-3-one is Cc1ccc(-c2n[nH]c(=O)nc2-c2ccc(C)cc2)cc1.
What is the InChIKey of 5,6-bis(4-methylphenyl)-2H-1,2,4-triazin-3-one?
The InChIKey is IWQKHUCJZUTRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O/c1-11-3-7-13(8-4-11)15-16(19-20-17(21)18-15)14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H,18,20,21).
What are the key properties of 5,6-bis(4-methylphenyl)-2H-1,2,4-triazin-3-one?
5,6-bis(4-methylphenyl)-2H-1,2,4-triazin-3-one has a molecular weight of 277.33 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(4-methylphenyl)-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 13472144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).