1,4,6-trimethyl-2H-1,2,4-triazin-1-ium-3,5-dione

C6H10N3O2+ — CID 23258650

IUPAC1,4,6-trimethyl-2H-1,2,4-triazin-1-ium-3,5-dione
SMILESCc1c(=O)n(C)c(=O)[nH][n+]1C
InChIInChI=1S/C6H9N3O2/c1-4-5(10)8(2)6(11)7-9(4)3/h1-3H3/p+1
InChIKeyPKXOMXGSPKDVNA-UHFFFAOYSA-O
MW156.16 g/mol
LogP-1.79
Rot. Bonds

About 1,4,6-trimethyl-2H-1,2,4-triazin-1-ium-3,5-dione

1,4,6-trimethyl-2H-1,2,4-triazin-1-ium-3,5-dione (PubChem CID 23258650) has the molecular formula C6H10N3O2+ and a molecular weight of 156.16 g/mol. Its IUPAC name is 1,4,6-trimethyl-2H-1,2,4-triazin-1-ium-3,5-dione.

Molecular Properties

Compound Name1,4,6-trimethyl-2H-1,2,4-triazin-1-ium-3,5-dione
PubChem CID23258650
Molecular FormulaC6H10N3O2+
Molecular Weight156.16 g/mol
Exact Mass156.08
IUPAC Name1,4,6-trimethyl-2H-1,2,4-triazin-1-ium-3,5-dione
SMILESCc1c(=O)n(C)c(=O)[nH][n+]1C
InChIInChI=1S/C6H9N3O2/c1-4-5(10)8(2)6(11)7-9(4)3/h1-3H3/p+1
InChIKeyPKXOMXGSPKDVNA-UHFFFAOYSA-O
XLogP-1.79
TPSA58.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.16
LogP ≤ 5-1.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4,6-Dimethyl-1,2,4-triazine-3,5(2H,4H)-dione
CID 245931
2,4,6-Trimethyl-1,2,4-triazine-3,5(2H,4H)-dione
CID 13598579
4,6-diethyl-2H-1,2,4-triazine-3,5-dione
CID 22118353
6-methyl-4-(methylsulfanylmethyl)-2H-1,2,4-triazine-3,5-dione
CID 141878285
ethane;4-methyl-3,5-dioxo-2H-1,2,4-triazine-6-carbonitrile
CID 164566806
1,6-dimethyl-2H-1,2,4-triazin-1-ium-3,5-dione
CID 10011988
4,6-Dimethyl-2,3-dihydro-1,2,4-triazin-5-one
CID 13290902

Frequently Asked Questions

What is the IUPAC name of 1,4,6-trimethyl-2H-1,2,4-triazin-1-ium-3,5-dione?
The IUPAC name of 1,4,6-trimethyl-2H-1,2,4-triazin-1-ium-3,5-dione (CID 23258650) is 1,4,6-trimethyl-2H-1,2,4-triazin-1-ium-3,5-dione.
What is the SMILES notation for 1,4,6-trimethyl-2H-1,2,4-triazin-1-ium-3,5-dione?
The canonical SMILES for 1,4,6-trimethyl-2H-1,2,4-triazin-1-ium-3,5-dione is Cc1c(=O)n(C)c(=O)[nH][n+]1C.
What is the InChIKey of 1,4,6-trimethyl-2H-1,2,4-triazin-1-ium-3,5-dione?
The InChIKey is PKXOMXGSPKDVNA-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H9N3O2/c1-4-5(10)8(2)6(11)7-9(4)3/h1-3H3/p+1.
What are the key properties of 1,4,6-trimethyl-2H-1,2,4-triazin-1-ium-3,5-dione?
1,4,6-trimethyl-2H-1,2,4-triazin-1-ium-3,5-dione has a molecular weight of 156.16 g/mol, XLogP of -1.79, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,6-trimethyl-2H-1,2,4-triazin-1-ium-3,5-dione is sourced from PubChem (CID 23258650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).