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

C17H15N3O — CID 135402212

IUPAC4,6-bis(4-methylphenyl)-1H-1,3,5-triazin-2-one
SMILESCc1ccc(-c2nc(-c3ccc(C)cc3)[nH]c(=O)n2)cc1
InChIInChI=1S/C17H15N3O/c1-11-3-7-13(8-4-11)15-18-16(20-17(21)19-15)14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H,18,19,20,21)
InChIKeyGJGALUVMFKSLDF-UHFFFAOYSA-N
MW277.33 g/mol
LogP3.12
Rot. Bonds2

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

4,6-bis(4-methylphenyl)-1H-1,3,5-triazin-2-one (PubChem CID 135402212) has the molecular formula C17H15N3O and a molecular weight of 277.33 g/mol. Its IUPAC name is 4,6-bis(4-methylphenyl)-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4,6-bis(4-methylphenyl)-1H-1,3,5-triazin-2-one
PubChem CID135402212
Molecular FormulaC17H15N3O
Molecular Weight277.33 g/mol
Exact Mass277.12
IUPAC Name4,6-bis(4-methylphenyl)-1H-1,3,5-triazin-2-one
SMILESCc1ccc(-c2nc(-c3ccc(C)cc3)[nH]c(=O)n2)cc1
InChIInChI=1S/C17H15N3O/c1-11-3-7-13(8-4-11)15-18-16(20-17(21)19-15)14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H,18,19,20,21)
InChIKeyGJGALUVMFKSLDF-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

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(4-methylphenyl)-1H-1,3,5-triazin-2-one?
The IUPAC name of 4,6-bis(4-methylphenyl)-1H-1,3,5-triazin-2-one (CID 135402212) is 4,6-bis(4-methylphenyl)-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 4,6-bis(4-methylphenyl)-1H-1,3,5-triazin-2-one?
The canonical SMILES for 4,6-bis(4-methylphenyl)-1H-1,3,5-triazin-2-one is Cc1ccc(-c2nc(-c3ccc(C)cc3)[nH]c(=O)n2)cc1.
What is the InChIKey of 4,6-bis(4-methylphenyl)-1H-1,3,5-triazin-2-one?
The InChIKey is GJGALUVMFKSLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O/c1-11-3-7-13(8-4-11)15-18-16(20-17(21)19-15)14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H,18,19,20,21).
What are the key properties of 4,6-bis(4-methylphenyl)-1H-1,3,5-triazin-2-one?
4,6-bis(4-methylphenyl)-1H-1,3,5-triazin-2-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 4,6-bis(4-methylphenyl)-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 135402212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).