3-[2-[[4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one

C12H11F2N5O2 — CID 135485334

IUPAC3-[2-[[4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(NN=Cc2ccc(OC(F)F)cc2)[nH]c1=O
InChIInChI=1S/C12H11F2N5O2/c1-7-10(20)16-12(19-17-7)18-15-6-8-2-4-9(5-3-8)21-11(13)14/h2-6,11H,1H3,(H2,16,18,19,20)
InChIKeyVPJSAMZNNXTDCD-UHFFFAOYSA-N
MW295.25 g/mol
LogP1.52
Rot. Bonds5

About 3-[2-[[4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one

3-[2-[[4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 135485334) has the molecular formula C12H11F2N5O2 and a molecular weight of 295.25 g/mol. Its IUPAC name is 3-[2-[[4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[2-[[4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID135485334
Molecular FormulaC12H11F2N5O2
Molecular Weight295.25 g/mol
Exact Mass295.09
IUPAC Name3-[2-[[4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(NN=Cc2ccc(OC(F)F)cc2)[nH]c1=O
InChIInChI=1S/C12H11F2N5O2/c1-7-10(20)16-12(19-17-7)18-15-6-8-2-4-9(5-3-8)21-11(13)14/h2-6,11H,1H3,(H2,16,18,19,20)
InChIKeyVPJSAMZNNXTDCD-UHFFFAOYSA-N
XLogP1.52
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[2-[[4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (CID 135485334) is 3-[2-[[4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[2-[[4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[2-[[4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is Cc1nnc(NN=Cc2ccc(OC(F)F)cc2)[nH]c1=O.
What is the InChIKey of 3-[2-[[4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is VPJSAMZNNXTDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N5O2/c1-7-10(20)16-12(19-17-7)18-15-6-8-2-4-9(5-3-8)21-11(13)14/h2-6,11H,1H3,(H2,16,18,19,20).
What are the key properties of 3-[2-[[4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
3-[2-[[4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 295.25 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135485334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).