4-[(E)-benzylideneamino]-3-methylsulfanyl-6-phenyl-1,2,4-triazin-5-one

C17H14N4OS — CID 13153535

IUPAC4-[(E)-benzylideneamino]-3-methylsulfanyl-6-phenyl-1,2,4-triazin-5-one
SMILESCSc1nnc(-c2ccccc2)c(=O)n1/N=C/c1ccccc1
InChIInChI=1S/C17H14N4OS/c1-23-17-20-19-15(14-10-6-3-7-11-14)16(22)21(17)18-12-13-8-4-2-5-9-13/h2-12H,1H3/b18-12+
InChIKeyGWIFWCSMIQUPSU-LDADJPATSA-N
MW322.39 g/mol
LogP2.91
Rot. Bonds4

About 4-[(E)-benzylideneamino]-3-methylsulfanyl-6-phenyl-1,2,4-triazin-5-one

4-[(E)-benzylideneamino]-3-methylsulfanyl-6-phenyl-1,2,4-triazin-5-one (PubChem CID 13153535) has the molecular formula C17H14N4OS and a molecular weight of 322.39 g/mol. Its IUPAC name is 4-[(E)-benzylideneamino]-3-methylsulfanyl-6-phenyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(E)-benzylideneamino]-3-methylsulfanyl-6-phenyl-1,2,4-triazin-5-one
PubChem CID13153535
Molecular FormulaC17H14N4OS
Molecular Weight322.39 g/mol
Exact Mass322.09
IUPAC Name4-[(E)-benzylideneamino]-3-methylsulfanyl-6-phenyl-1,2,4-triazin-5-one
SMILESCSc1nnc(-c2ccccc2)c(=O)n1/N=C/c1ccccc1
InChIInChI=1S/C17H14N4OS/c1-23-17-20-19-15(14-10-6-3-7-11-14)16(22)21(17)18-12-13-8-4-2-5-9-13/h2-12H,1H3/b18-12+
InChIKeyGWIFWCSMIQUPSU-LDADJPATSA-N
XLogP2.91
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-benzylideneamino]-3-methylsulfanyl-6-phenyl-1,2,4-triazin-5-one?
The IUPAC name of 4-[(E)-benzylideneamino]-3-methylsulfanyl-6-phenyl-1,2,4-triazin-5-one (CID 13153535) is 4-[(E)-benzylideneamino]-3-methylsulfanyl-6-phenyl-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(E)-benzylideneamino]-3-methylsulfanyl-6-phenyl-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(E)-benzylideneamino]-3-methylsulfanyl-6-phenyl-1,2,4-triazin-5-one is CSc1nnc(-c2ccccc2)c(=O)n1/N=C/c1ccccc1.
What is the InChIKey of 4-[(E)-benzylideneamino]-3-methylsulfanyl-6-phenyl-1,2,4-triazin-5-one?
The InChIKey is GWIFWCSMIQUPSU-LDADJPATSA-N. The full InChI is InChI=1S/C17H14N4OS/c1-23-17-20-19-15(14-10-6-3-7-11-14)16(22)21(17)18-12-13-8-4-2-5-9-13/h2-12H,1H3/b18-12+.
What are the key properties of 4-[(E)-benzylideneamino]-3-methylsulfanyl-6-phenyl-1,2,4-triazin-5-one?
4-[(E)-benzylideneamino]-3-methylsulfanyl-6-phenyl-1,2,4-triazin-5-one has a molecular weight of 322.39 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-benzylideneamino]-3-methylsulfanyl-6-phenyl-1,2,4-triazin-5-one is sourced from PubChem (CID 13153535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).