6-acetyl-2-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-dione

C13H13N3O3 — CID 1479359

IUPAC6-acetyl-2-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-dione
SMILESCC(=O)c1nn(-c2cc(C)cc(C)c2)c(=O)[nH]c1=O
InChIInChI=1S/C13H13N3O3/c1-7-4-8(2)6-10(5-7)16-13(19)14-12(18)11(15-16)9(3)17/h4-6H,1-3H3,(H,14,18,19)
InChIKeyFBOOTTCDPRCYLG-UHFFFAOYSA-N
MW259.26 g/mol
LogP0.74
Rot. Bonds2

About 6-acetyl-2-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-dione

6-acetyl-2-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-dione (PubChem CID 1479359) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 6-acetyl-2-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-acetyl-2-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-dione
PubChem CID1479359
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name6-acetyl-2-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-dione
SMILESCC(=O)c1nn(-c2cc(C)cc(C)c2)c(=O)[nH]c1=O
InChIInChI=1S/C13H13N3O3/c1-7-4-8(2)6-10(5-7)16-13(19)14-12(18)11(15-16)9(3)17/h4-6H,1-3H3,(H,14,18,19)
InChIKeyFBOOTTCDPRCYLG-UHFFFAOYSA-N
XLogP0.74
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-acetyl-2-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-dione (CID 1479359) is 6-acetyl-2-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-acetyl-2-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-acetyl-2-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-dione is CC(=O)c1nn(-c2cc(C)cc(C)c2)c(=O)[nH]c1=O.
What is the InChIKey of 6-acetyl-2-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-dione?
The InChIKey is FBOOTTCDPRCYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-7-4-8(2)6-10(5-7)16-13(19)14-12(18)11(15-16)9(3)17/h4-6H,1-3H3,(H,14,18,19).
What are the key properties of 6-acetyl-2-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-dione?
6-acetyl-2-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-dione has a molecular weight of 259.26 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 1479359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).