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

C5H5F2N3O2 — CID 155363464

IUPAC6-(difluoromethyl)-2-methyl-1,2,4-triazine-3,5-dione
SMILESCn1nc(C(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C5H5F2N3O2/c1-10-5(12)8-4(11)2(9-10)3(6)7/h3H,1H3,(H,8,11,12)
InChIKeyKSMLBLHNOPEWLJ-UHFFFAOYSA-N
MW177.11 g/mol
LogP-0.59
Rot. Bonds1

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

6-(difluoromethyl)-2-methyl-1,2,4-triazine-3,5-dione (PubChem CID 155363464) has the molecular formula C5H5F2N3O2 and a molecular weight of 177.11 g/mol. Its IUPAC name is 6-(difluoromethyl)-2-methyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-(difluoromethyl)-2-methyl-1,2,4-triazine-3,5-dione
PubChem CID155363464
Molecular FormulaC5H5F2N3O2
Molecular Weight177.11 g/mol
Exact Mass177.03
IUPAC Name6-(difluoromethyl)-2-methyl-1,2,4-triazine-3,5-dione
SMILESCn1nc(C(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C5H5F2N3O2/c1-10-5(12)8-4(11)2(9-10)3(6)7/h3H,1H3,(H,8,11,12)
InChIKeyKSMLBLHNOPEWLJ-UHFFFAOYSA-N
XLogP-0.59
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.11
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-Dimethyl-1,2,4-triazine-3,5(2H,4H)-dione
CID 244943
6-Methyl-2-(2,2,2-trifluoroacetyl)-1,2,4-triazine-3,5-dione
CID 51063156
2-Acetyl-4-(fluoromethyl)-6-(trifluoromethyl)-1,2,4-triazine-3,5-dione
CID 141878296
2-Methyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dione
CID 155363463
6-(Fluoromethyl)-2-methyl-1,2,4-triazine-3,5-dione
CID 155363548
6-(difluoromethyl)-1,2,4-triazine-3,5(2H,4H)-dione
CID 157490353
2-Acetyl-6-(trifluoromethyl)-1,2,4-triazine-3,5-dione
CID 21814366
5-methyl-N-(2,2,2-trifluoroacetyl)-3,4-dihydropyrazole-2-carboxamide
CID 151609678
2-Ethyl-6-methyl-1,2,4-triazine-3,5-dione
CID 68364823
6-Methyl-2-propan-2-yl-1,2,4-triazine-3,5-dione
CID 129214213

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-2-methyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-(difluoromethyl)-2-methyl-1,2,4-triazine-3,5-dione (CID 155363464) is 6-(difluoromethyl)-2-methyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-(difluoromethyl)-2-methyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-(difluoromethyl)-2-methyl-1,2,4-triazine-3,5-dione is Cn1nc(C(F)F)c(=O)[nH]c1=O.
What is the InChIKey of 6-(difluoromethyl)-2-methyl-1,2,4-triazine-3,5-dione?
The InChIKey is KSMLBLHNOPEWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F2N3O2/c1-10-5(12)8-4(11)2(9-10)3(6)7/h3H,1H3,(H,8,11,12).
What are the key properties of 6-(difluoromethyl)-2-methyl-1,2,4-triazine-3,5-dione?
6-(difluoromethyl)-2-methyl-1,2,4-triazine-3,5-dione has a molecular weight of 177.11 g/mol, XLogP of -0.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-2-methyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 155363464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).