(5E)-5-benzylidene-3-methyl-1,2-dihydro-1,2,4-triazin-6-one

C11H11N3O — CID 17463875

IUPAC(5E)-5-benzylidene-3-methyl-1,2-dihydro-1,2,4-triazin-6-one
SMILESCC1=N/C(=C/c2ccccc2)C(=O)NN1
InChIInChI=1S/C11H11N3O/c1-8-12-10(11(15)14-13-8)7-9-5-3-2-4-6-9/h2-7H,1H3,(H,12,13)(H,14,15)/b10-7+
InChIKeyFPCPJKZXAWCFOB-JXMROGBWSA-N
MW201.23 g/mol
LogP1.08
Rot. Bonds1

About (5E)-5-benzylidene-3-methyl-1,2-dihydro-1,2,4-triazin-6-one

(5E)-5-benzylidene-3-methyl-1,2-dihydro-1,2,4-triazin-6-one (PubChem CID 17463875) has the molecular formula C11H11N3O and a molecular weight of 201.23 g/mol. Its IUPAC name is (5E)-5-benzylidene-3-methyl-1,2-dihydro-1,2,4-triazin-6-one.

Molecular Properties

Compound Name(5E)-5-benzylidene-3-methyl-1,2-dihydro-1,2,4-triazin-6-one
PubChem CID17463875
Molecular FormulaC11H11N3O
Molecular Weight201.23 g/mol
Exact Mass201.09
IUPAC Name(5E)-5-benzylidene-3-methyl-1,2-dihydro-1,2,4-triazin-6-one
SMILESCC1=N/C(=C/c2ccccc2)C(=O)NN1
InChIInChI=1S/C11H11N3O/c1-8-12-10(11(15)14-13-8)7-9-5-3-2-4-6-9/h2-7H,1H3,(H,12,13)(H,14,15)/b10-7+
InChIKeyFPCPJKZXAWCFOB-JXMROGBWSA-N
XLogP1.08
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-benzylidene-3-methyl-1,2-dihydro-1,2,4-triazin-6-one?
The IUPAC name of (5E)-5-benzylidene-3-methyl-1,2-dihydro-1,2,4-triazin-6-one (CID 17463875) is (5E)-5-benzylidene-3-methyl-1,2-dihydro-1,2,4-triazin-6-one.
What is the SMILES notation for (5E)-5-benzylidene-3-methyl-1,2-dihydro-1,2,4-triazin-6-one?
The canonical SMILES for (5E)-5-benzylidene-3-methyl-1,2-dihydro-1,2,4-triazin-6-one is CC1=N/C(=C/c2ccccc2)C(=O)NN1.
What is the InChIKey of (5E)-5-benzylidene-3-methyl-1,2-dihydro-1,2,4-triazin-6-one?
The InChIKey is FPCPJKZXAWCFOB-JXMROGBWSA-N. The full InChI is InChI=1S/C11H11N3O/c1-8-12-10(11(15)14-13-8)7-9-5-3-2-4-6-9/h2-7H,1H3,(H,12,13)(H,14,15)/b10-7+.
What are the key properties of (5E)-5-benzylidene-3-methyl-1,2-dihydro-1,2,4-triazin-6-one?
(5E)-5-benzylidene-3-methyl-1,2-dihydro-1,2,4-triazin-6-one has a molecular weight of 201.23 g/mol, XLogP of 1.08, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-benzylidene-3-methyl-1,2-dihydro-1,2,4-triazin-6-one is sourced from PubChem (CID 17463875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).