3-[(2E)-2-[1-(5-fluoro-2-hydroxyphenyl)propylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one

C13H14FN5O2 — CID 135820828

IUPAC3-[(2E)-2-[1-(5-fluoro-2-hydroxyphenyl)propylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCC/C(=N\Nc1nnc(C)c(=O)[nH]1)c1cc(F)ccc1O
InChIInChI=1S/C13H14FN5O2/c1-3-10(9-6-8(14)4-5-11(9)20)17-19-13-15-12(21)7(2)16-18-13/h4-6,20H,3H2,1-2H3,(H2,15,18,19,21)/b17-10+
InChIKeyWJLACRVURDGLQF-LICLKQGHSA-N
MW291.29 g/mol
LogP1.54
Rot. Bonds4

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

3-[(2E)-2-[1-(5-fluoro-2-hydroxyphenyl)propylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 135820828) has the molecular formula C13H14FN5O2 and a molecular weight of 291.29 g/mol. Its IUPAC name is 3-[(2E)-2-[1-(5-fluoro-2-hydroxyphenyl)propylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2E)-2-[1-(5-fluoro-2-hydroxyphenyl)propylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID135820828
Molecular FormulaC13H14FN5O2
Molecular Weight291.29 g/mol
Exact Mass291.11
IUPAC Name3-[(2E)-2-[1-(5-fluoro-2-hydroxyphenyl)propylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCC/C(=N\Nc1nnc(C)c(=O)[nH]1)c1cc(F)ccc1O
InChIInChI=1S/C13H14FN5O2/c1-3-10(9-6-8(14)4-5-11(9)20)17-19-13-15-12(21)7(2)16-18-13/h4-6,20H,3H2,1-2H3,(H2,15,18,19,21)/b17-10+
InChIKeyWJLACRVURDGLQF-LICLKQGHSA-N
XLogP1.54
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-[1-(5-fluoro-2-hydroxyphenyl)propylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2E)-2-[1-(5-fluoro-2-hydroxyphenyl)propylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (CID 135820828) is 3-[(2E)-2-[1-(5-fluoro-2-hydroxyphenyl)propylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2E)-2-[1-(5-fluoro-2-hydroxyphenyl)propylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2E)-2-[1-(5-fluoro-2-hydroxyphenyl)propylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is CC/C(=N\Nc1nnc(C)c(=O)[nH]1)c1cc(F)ccc1O.
What is the InChIKey of 3-[(2E)-2-[1-(5-fluoro-2-hydroxyphenyl)propylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is WJLACRVURDGLQF-LICLKQGHSA-N. The full InChI is InChI=1S/C13H14FN5O2/c1-3-10(9-6-8(14)4-5-11(9)20)17-19-13-15-12(21)7(2)16-18-13/h4-6,20H,3H2,1-2H3,(H2,15,18,19,21)/b17-10+.
What are the key properties of 3-[(2E)-2-[1-(5-fluoro-2-hydroxyphenyl)propylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
3-[(2E)-2-[1-(5-fluoro-2-hydroxyphenyl)propylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 291.29 g/mol, XLogP of 1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[1-(5-fluoro-2-hydroxyphenyl)propylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135820828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).