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

C5H8N3O2+ — CID 10011988

IUPAC1,6-dimethyl-2H-1,2,4-triazin-1-ium-3,5-dione
SMILESCc1c(=O)[nH]c(=O)[nH][n+]1C
InChIInChI=1S/C5H7N3O2/c1-3-4(9)6-5(10)7-8(3)2/h1-2H3,(H-,6,7,9,10)/p+1
InChIKeyXCLUBRCZICHQCL-UHFFFAOYSA-O
MW142.14 g/mol
LogP-1.80
Rot. Bonds

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

1,6-dimethyl-2H-1,2,4-triazin-1-ium-3,5-dione (PubChem CID 10011988) has the molecular formula C5H8N3O2+ and a molecular weight of 142.14 g/mol. Its IUPAC name is 1,6-dimethyl-2H-1,2,4-triazin-1-ium-3,5-dione.

Molecular Properties

Compound Name1,6-dimethyl-2H-1,2,4-triazin-1-ium-3,5-dione
PubChem CID10011988
Molecular FormulaC5H8N3O2+
Molecular Weight142.14 g/mol
Exact Mass142.06
IUPAC Name1,6-dimethyl-2H-1,2,4-triazin-1-ium-3,5-dione
SMILESCc1c(=O)[nH]c(=O)[nH][n+]1C
InChIInChI=1S/C5H7N3O2/c1-3-4(9)6-5(10)7-8(3)2/h1-2H3,(H-,6,7,9,10)/p+1
InChIKeyXCLUBRCZICHQCL-UHFFFAOYSA-O
XLogP-1.80
TPSA69.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.14
LogP ≤ 5-1.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-Azathymine
CID 70269
4-amino-6-methyl-2H-1,2,4-triazine-3,5-dione
CID 11073521
6-(Fluoromethyl)-1,2,4-triazine-3,5(2h,4h)-dione
CID 263427
6-Ethyl-1,2,4-triazine-3,5(2H,4H)-dione
CID 23273425
CID 158950829
CID 158950829
2-Iodo-6-methyl-1,2,4-triazine-3,5-dione
CID 148194046
ethane;6-methyl-2H-1,2,4-triazine-3,5-dione
CID 155720358
6-(methylaminomethyl)-2H-1,2,4-triazine-3,5-dione
CID 175697431
4-amino-6-ethyl-2H-1,2,4-triazine-3,5-dione
CID 20788179
1,4,6-trimethyl-2H-1,2,4-triazin-1-ium-3,5-dione
CID 23258650
6-methyl-2H-1,2,4-triazine-3,5-dione;hydrochloride
CID 91900878
1-(2-aminopropyl)-6-methyl-2H-1,2,4-triazin-1-ium-3,5-dione
CID 161255746

Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-2H-1,2,4-triazin-1-ium-3,5-dione?
The IUPAC name of 1,6-dimethyl-2H-1,2,4-triazin-1-ium-3,5-dione (CID 10011988) is 1,6-dimethyl-2H-1,2,4-triazin-1-ium-3,5-dione.
What is the SMILES notation for 1,6-dimethyl-2H-1,2,4-triazin-1-ium-3,5-dione?
The canonical SMILES for 1,6-dimethyl-2H-1,2,4-triazin-1-ium-3,5-dione is Cc1c(=O)[nH]c(=O)[nH][n+]1C.
What is the InChIKey of 1,6-dimethyl-2H-1,2,4-triazin-1-ium-3,5-dione?
The InChIKey is XCLUBRCZICHQCL-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H7N3O2/c1-3-4(9)6-5(10)7-8(3)2/h1-2H3,(H-,6,7,9,10)/p+1.
What are the key properties of 1,6-dimethyl-2H-1,2,4-triazin-1-ium-3,5-dione?
1,6-dimethyl-2H-1,2,4-triazin-1-ium-3,5-dione has a molecular weight of 142.14 g/mol, XLogP of -1.80, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-2H-1,2,4-triazin-1-ium-3,5-dione is sourced from PubChem (CID 10011988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).