6-(difluoromethyl)-3-hydroxy-2-methyl-3,4-dihydro-1,2,4-triazin-5-one

C5H7F2N3O2 — CID 155363626

IUPAC6-(difluoromethyl)-3-hydroxy-2-methyl-3,4-dihydro-1,2,4-triazin-5-one
SMILESCN1N=C(C(F)F)C(=O)NC1O
InChIInChI=1S/C5H7F2N3O2/c1-10-5(12)8-4(11)2(9-10)3(6)7/h3,5,12H,1H3,(H,8,11)
InChIKeyZFHYVFCTRMCJLS-UHFFFAOYSA-N
MW179.13 g/mol
LogP-1.05
Rot. Bonds1

About 6-(difluoromethyl)-3-hydroxy-2-methyl-3,4-dihydro-1,2,4-triazin-5-one

6-(difluoromethyl)-3-hydroxy-2-methyl-3,4-dihydro-1,2,4-triazin-5-one (PubChem CID 155363626) has the molecular formula C5H7F2N3O2 and a molecular weight of 179.13 g/mol. Its IUPAC name is 6-(difluoromethyl)-3-hydroxy-2-methyl-3,4-dihydro-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(difluoromethyl)-3-hydroxy-2-methyl-3,4-dihydro-1,2,4-triazin-5-one
PubChem CID155363626
Molecular FormulaC5H7F2N3O2
Molecular Weight179.13 g/mol
Exact Mass179.05
IUPAC Name6-(difluoromethyl)-3-hydroxy-2-methyl-3,4-dihydro-1,2,4-triazin-5-one
SMILESCN1N=C(C(F)F)C(=O)NC1O
InChIInChI=1S/C5H7F2N3O2/c1-10-5(12)8-4(11)2(9-10)3(6)7/h3,5,12H,1H3,(H,8,11)
InChIKeyZFHYVFCTRMCJLS-UHFFFAOYSA-N
XLogP-1.05
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.13
LogP ≤ 5-1.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-3-hydroxy-2-methyl-3,4-dihydro-1,2,4-triazin-5-one?
The IUPAC name of 6-(difluoromethyl)-3-hydroxy-2-methyl-3,4-dihydro-1,2,4-triazin-5-one (CID 155363626) is 6-(difluoromethyl)-3-hydroxy-2-methyl-3,4-dihydro-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(difluoromethyl)-3-hydroxy-2-methyl-3,4-dihydro-1,2,4-triazin-5-one?
The canonical SMILES for 6-(difluoromethyl)-3-hydroxy-2-methyl-3,4-dihydro-1,2,4-triazin-5-one is CN1N=C(C(F)F)C(=O)NC1O.
What is the InChIKey of 6-(difluoromethyl)-3-hydroxy-2-methyl-3,4-dihydro-1,2,4-triazin-5-one?
The InChIKey is ZFHYVFCTRMCJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F2N3O2/c1-10-5(12)8-4(11)2(9-10)3(6)7/h3,5,12H,1H3,(H,8,11).
What are the key properties of 6-(difluoromethyl)-3-hydroxy-2-methyl-3,4-dihydro-1,2,4-triazin-5-one?
6-(difluoromethyl)-3-hydroxy-2-methyl-3,4-dihydro-1,2,4-triazin-5-one has a molecular weight of 179.13 g/mol, XLogP of -1.05, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-3-hydroxy-2-methyl-3,4-dihydro-1,2,4-triazin-5-one is sourced from PubChem (CID 155363626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).