4-[(E)-benzylideneamino]-6-methyl-3-sulfanylidene-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazin-5-one

C17H20N4O6S — CID 11235202

About 4-[(E)-benzylideneamino]-6-methyl-3-sulfanylidene-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazin-5-one

4-[(E)-benzylideneamino]-6-methyl-3-sulfanylidene-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazin-5-one (PubChem CID 11235202) has the molecular formula C17H20N4O6S and a molecular weight of 408.44 g/mol. Its IUPAC name is 4-[(E)-benzylideneamino]-6-methyl-3-sulfanylidene-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazin-5-one.

Molecular Properties

• Compound Name: 4-[(E)-benzylideneamino]-6-methyl-3-sulfanylidene-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazin-5-one
• PubChem CID: 11235202
• Molecular Formula: C17H20N4O6S
• Molecular Weight: 408.44 g/mol
• Exact Mass: 408.11
• IUPAC Name: 4-[(E)-benzylideneamino]-6-methyl-3-sulfanylidene-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazin-5-one
• SMILES: Cc1nn([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=S)n(/N=C/c2ccccc2)c1=O
• InChI: InChI=1S/C17H20N4O6S/c1-9-15(26)20(18-7-10-5-3-2-4-6-10)17(28)21(19-9)16-14(25)13(24)12(23)11(8-22)27-16/h2-7,11-14,16,22-25H,8H2,1H3/b18-7+/t11-,12-,13+,14-,16+/m1/s1
• InChIKey: QCAKYCZCVJLREF-NZIWRXDASA-N
• XLogP: -1.06
• TPSA: 142.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.44
LogP ≤ 5	-1.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-benzylideneamino]-6-methyl-3-sulfanylidene-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazin-5-one?

The IUPAC name of 4-[(E)-benzylideneamino]-6-methyl-3-sulfanylidene-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazin-5-one (CID 11235202) is 4-[(E)-benzylideneamino]-6-methyl-3-sulfanylidene-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazin-5-one.

What is the SMILES notation for 4-[(E)-benzylideneamino]-6-methyl-3-sulfanylidene-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazin-5-one?

The canonical SMILES for 4-[(E)-benzylideneamino]-6-methyl-3-sulfanylidene-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazin-5-one is Cc1nn([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=S)n(/N=C/c2ccccc2)c1=O.

What is the InChIKey of 4-[(E)-benzylideneamino]-6-methyl-3-sulfanylidene-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazin-5-one?

The InChIKey is QCAKYCZCVJLREF-NZIWRXDASA-N. The full InChI is InChI=1S/C17H20N4O6S/c1-9-15(26)20(18-7-10-5-3-2-4-6-10)17(28)21(19-9)16-14(25)13(24)12(23)11(8-22)27-16/h2-7,11-14,16,22-25H,8H2,1H3/b18-7+/t11-,12-,13+,14-,16+/m1/s1.

What are the key properties of 4-[(E)-benzylideneamino]-6-methyl-3-sulfanylidene-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazin-5-one?

4-[(E)-benzylideneamino]-6-methyl-3-sulfanylidene-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazin-5-one has a molecular weight of 408.44 g/mol, XLogP of -1.06, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-benzylideneamino]-6-methyl-3-sulfanylidene-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazin-5-one is sourced from PubChem (CID 11235202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).