2-(4-benzyl-3-methylphenyl)-1,2,4-triazine-3,5-dione

C17H15N3O2 — CID 12846614

IUPAC2-(4-benzyl-3-methylphenyl)-1,2,4-triazine-3,5-dione
SMILESCc1cc(-n2ncc(=O)[nH]c2=O)ccc1Cc1ccccc1
InChIInChI=1S/C17H15N3O2/c1-12-9-15(20-17(22)19-16(21)11-18-20)8-7-14(12)10-13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,19,21,22)
InChIKeyNRBLBHBWDRKIIY-UHFFFAOYSA-N
MW293.33 g/mol
LogP1.82
Rot. Bonds3

About 2-(4-benzyl-3-methylphenyl)-1,2,4-triazine-3,5-dione

2-(4-benzyl-3-methylphenyl)-1,2,4-triazine-3,5-dione (PubChem CID 12846614) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 2-(4-benzyl-3-methylphenyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-(4-benzyl-3-methylphenyl)-1,2,4-triazine-3,5-dione
PubChem CID12846614
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name2-(4-benzyl-3-methylphenyl)-1,2,4-triazine-3,5-dione
SMILESCc1cc(-n2ncc(=O)[nH]c2=O)ccc1Cc1ccccc1
InChIInChI=1S/C17H15N3O2/c1-12-9-15(20-17(22)19-16(21)11-18-20)8-7-14(12)10-13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,19,21,22)
InChIKeyNRBLBHBWDRKIIY-UHFFFAOYSA-N
XLogP1.82
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-3-methylphenyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-(4-benzyl-3-methylphenyl)-1,2,4-triazine-3,5-dione (CID 12846614) is 2-(4-benzyl-3-methylphenyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-(4-benzyl-3-methylphenyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-(4-benzyl-3-methylphenyl)-1,2,4-triazine-3,5-dione is Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1Cc1ccccc1.
What is the InChIKey of 2-(4-benzyl-3-methylphenyl)-1,2,4-triazine-3,5-dione?
The InChIKey is NRBLBHBWDRKIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-12-9-15(20-17(22)19-16(21)11-18-20)8-7-14(12)10-13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,19,21,22).
What are the key properties of 2-(4-benzyl-3-methylphenyl)-1,2,4-triazine-3,5-dione?
2-(4-benzyl-3-methylphenyl)-1,2,4-triazine-3,5-dione has a molecular weight of 293.33 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-3-methylphenyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 12846614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).