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

C18H16FN5O2 — CID 136733325

IUPAC3-[(2E)-2-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(N/N=C/c2ccccc2OCc2ccccc2F)[nH]c1=O
InChIInChI=1S/C18H16FN5O2/c1-12-17(25)21-18(24-22-12)23-20-10-13-6-3-5-9-16(13)26-11-14-7-2-4-8-15(14)19/h2-10H,11H2,1H3,(H2,21,23,24,25)/b20-10+
InChIKeyXLUSKYGMHBYEDA-KEBDBYFISA-N
MW353.36 g/mol
LogP2.64
Rot. Bonds6

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

3-[(2E)-2-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 136733325) has the molecular formula C18H16FN5O2 and a molecular weight of 353.36 g/mol. Its IUPAC name is 3-[(2E)-2-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2E)-2-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID136733325
Molecular FormulaC18H16FN5O2
Molecular Weight353.36 g/mol
Exact Mass353.13
IUPAC Name3-[(2E)-2-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(N/N=C/c2ccccc2OCc2ccccc2F)[nH]c1=O
InChIInChI=1S/C18H16FN5O2/c1-12-17(25)21-18(24-22-12)23-20-10-13-6-3-5-9-16(13)26-11-14-7-2-4-8-15(14)19/h2-10H,11H2,1H3,(H2,21,23,24,25)/b20-10+
InChIKeyXLUSKYGMHBYEDA-KEBDBYFISA-N
XLogP2.64
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 52.64
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-[(2E)-2-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2E)-2-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (CID 136733325) is 3-[(2E)-2-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2E)-2-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2E)-2-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is Cc1nnc(N/N=C/c2ccccc2OCc2ccccc2F)[nH]c1=O.
What is the InChIKey of 3-[(2E)-2-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is XLUSKYGMHBYEDA-KEBDBYFISA-N. The full InChI is InChI=1S/C18H16FN5O2/c1-12-17(25)21-18(24-22-12)23-20-10-13-6-3-5-9-16(13)26-11-14-7-2-4-8-15(14)19/h2-10H,11H2,1H3,(H2,21,23,24,25)/b20-10+.
What are the key properties of 3-[(2E)-2-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
3-[(2E)-2-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 353.36 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136733325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).