3-[(2E)-2-[(3-fluoro-4-pyrazol-1-ylphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one

C14H12FN7O — CID 166202519

IUPAC3-[(2E)-2-[(3-fluoro-4-pyrazol-1-ylphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(N/N=C/c2ccc(-n3cccn3)c(F)c2)[nH]c1=O
InChIInChI=1S/C14H12FN7O/c1-9-13(23)18-14(21-19-9)20-16-8-10-3-4-12(11(15)7-10)22-6-2-5-17-22/h2-8H,1H3,(H2,18,20,21,23)/b16-8+
InChIKeyDEBHKNHYSNIZEH-LZYBPNLTSA-N
MW313.30 g/mol
LogP1.24
Rot. Bonds4

About 3-[(2E)-2-[(3-fluoro-4-pyrazol-1-ylphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one

3-[(2E)-2-[(3-fluoro-4-pyrazol-1-ylphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 166202519) has the molecular formula C14H12FN7O and a molecular weight of 313.30 g/mol. Its IUPAC name is 3-[(2E)-2-[(3-fluoro-4-pyrazol-1-ylphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2E)-2-[(3-fluoro-4-pyrazol-1-ylphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID166202519
Molecular FormulaC14H12FN7O
Molecular Weight313.30 g/mol
Exact Mass313.11
IUPAC Name3-[(2E)-2-[(3-fluoro-4-pyrazol-1-ylphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(N/N=C/c2ccc(-n3cccn3)c(F)c2)[nH]c1=O
InChIInChI=1S/C14H12FN7O/c1-9-13(23)18-14(21-19-9)20-16-8-10-3-4-12(11(15)7-10)22-6-2-5-17-22/h2-8H,1H3,(H2,18,20,21,23)/b16-8+
InChIKeyDEBHKNHYSNIZEH-LZYBPNLTSA-N
XLogP1.24
TPSA100.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(2E)-2-[(3-fluoro-4-pyrazol-1-ylphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2E)-2-[(3-fluoro-4-pyrazol-1-ylphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (CID 166202519) is 3-[(2E)-2-[(3-fluoro-4-pyrazol-1-ylphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2E)-2-[(3-fluoro-4-pyrazol-1-ylphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2E)-2-[(3-fluoro-4-pyrazol-1-ylphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is Cc1nnc(N/N=C/c2ccc(-n3cccn3)c(F)c2)[nH]c1=O.
What is the InChIKey of 3-[(2E)-2-[(3-fluoro-4-pyrazol-1-ylphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is DEBHKNHYSNIZEH-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H12FN7O/c1-9-13(23)18-14(21-19-9)20-16-8-10-3-4-12(11(15)7-10)22-6-2-5-17-22/h2-8H,1H3,(H2,18,20,21,23)/b16-8+.
What are the key properties of 3-[(2E)-2-[(3-fluoro-4-pyrazol-1-ylphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
3-[(2E)-2-[(3-fluoro-4-pyrazol-1-ylphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 313.30 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(3-fluoro-4-pyrazol-1-ylphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 166202519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).