6-(difluoromethyl)-2H-1,2,4-triazine-3,5-dione

C4H3F2N3O2 — CID 157490353

IUPAC6-(difluoromethyl)-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(C(F)F)c(=O)[nH]1
InChIInChI=1S/C4H3F2N3O2/c5-2(6)1-3(10)7-4(11)9-8-1/h2H,(H2,7,9,10,11)
InChIKeyMWFSSPJYDPPWBX-UHFFFAOYSA-N
MW163.08 g/mol
LogP-0.60
Rot. Bonds1

About 6-(difluoromethyl)-2H-1,2,4-triazine-3,5-dione

6-(difluoromethyl)-2H-1,2,4-triazine-3,5-dione (PubChem CID 157490353) has the molecular formula C4H3F2N3O2 and a molecular weight of 163.08 g/mol. Its IUPAC name is 6-(difluoromethyl)-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-(difluoromethyl)-2H-1,2,4-triazine-3,5-dione
PubChem CID157490353
Molecular FormulaC4H3F2N3O2
Molecular Weight163.08 g/mol
Exact Mass163.02
IUPAC Name6-(difluoromethyl)-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(C(F)F)c(=O)[nH]1
InChIInChI=1S/C4H3F2N3O2/c5-2(6)1-3(10)7-4(11)9-8-1/h2H,(H2,7,9,10,11)
InChIKeyMWFSSPJYDPPWBX-UHFFFAOYSA-N
XLogP-0.60
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.08
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-Azathymine
CID 70269
ST039299
CID 602290
6-(Fluoromethyl)-1,2,4-triazine-3,5(2h,4h)-dione
CID 263427
6-Methyl-2-(2,2,2-trifluoroacetyl)-1,2,4-triazine-3,5-dione
CID 51063156
6-(Difluoromethyl)-2-methyl-1,2,4-triazine-3,5-dione
CID 155363464
2-Acetyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dione
CID 21814366
2-Alumanyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dione
CID 149324152
6-[chloro(difluoro)methyl]-2H-1,2,4-triazine-3,5-dione
CID 150629411
ethane;6-methyl-2H-1,2,4-triazine-3,5-dione
CID 155720358
6-methyl-2H-1,2,4-triazine-3,5-dione;hydrochloride
CID 91900878

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-(difluoromethyl)-2H-1,2,4-triazine-3,5-dione (CID 157490353) is 6-(difluoromethyl)-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-(difluoromethyl)-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-(difluoromethyl)-2H-1,2,4-triazine-3,5-dione is O=c1[nH]nc(C(F)F)c(=O)[nH]1.
What is the InChIKey of 6-(difluoromethyl)-2H-1,2,4-triazine-3,5-dione?
The InChIKey is MWFSSPJYDPPWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F2N3O2/c5-2(6)1-3(10)7-4(11)9-8-1/h2H,(H2,7,9,10,11).
What are the key properties of 6-(difluoromethyl)-2H-1,2,4-triazine-3,5-dione?
6-(difluoromethyl)-2H-1,2,4-triazine-3,5-dione has a molecular weight of 163.08 g/mol, XLogP of -0.60, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 157490353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).