3-[(2E)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one

C19H17N5O — CID 135773797

IUPAC3-[(2E)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
SMILESCC(/C=N/Nc1nnc(-c2ccccc2)c(=O)[nH]1)=C\c1ccccc1
InChIInChI=1S/C19H17N5O/c1-14(12-15-8-4-2-5-9-15)13-20-23-19-21-18(25)17(22-24-19)16-10-6-3-7-11-16/h2-13H,1H3,(H2,21,23,24,25)/b14-12+,20-13+
InChIKeyLMKREHOXEIYQQB-OCRAYANJSA-N
MW331.38 g/mol
LogP3.33
Rot. Bonds5

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

3-[(2E)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one (PubChem CID 135773797) has the molecular formula C19H17N5O and a molecular weight of 331.38 g/mol. Its IUPAC name is 3-[(2E)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2E)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
PubChem CID135773797
Molecular FormulaC19H17N5O
Molecular Weight331.38 g/mol
Exact Mass331.14
IUPAC Name3-[(2E)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
SMILESCC(/C=N/Nc1nnc(-c2ccccc2)c(=O)[nH]1)=C\c1ccccc1
InChIInChI=1S/C19H17N5O/c1-14(12-15-8-4-2-5-9-15)13-20-23-19-21-18(25)17(22-24-19)16-10-6-3-7-11-16/h2-13H,1H3,(H2,21,23,24,25)/b14-12+,20-13+
InChIKeyLMKREHOXEIYQQB-OCRAYANJSA-N
XLogP3.33
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2E)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one (CID 135773797) is 3-[(2E)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2E)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2E)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one is CC(/C=N/Nc1nnc(-c2ccccc2)c(=O)[nH]1)=C\c1ccccc1.
What is the InChIKey of 3-[(2E)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one?
The InChIKey is LMKREHOXEIYQQB-OCRAYANJSA-N. The full InChI is InChI=1S/C19H17N5O/c1-14(12-15-8-4-2-5-9-15)13-20-23-19-21-18(25)17(22-24-19)16-10-6-3-7-11-16/h2-13H,1H3,(H2,21,23,24,25)/b14-12+,20-13+.
What are the key properties of 3-[(2E)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one?
3-[(2E)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one has a molecular weight of 331.38 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135773797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).