4-(benzylideneamino)-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one

C11H10N4OS — CID 708250

IUPAC4-(benzylideneamino)-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1n[nH]c(=S)n(N=Cc2ccccc2)c1=O
InChIInChI=1S/C11H10N4OS/c1-8-10(16)15(11(17)14-13-8)12-7-9-5-3-2-4-6-9/h2-7H,1H3,(H,14,17)
InChIKeyMOOMLGXYYAWRCU-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.49
Rot. Bonds2

About 4-(benzylideneamino)-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one

4-(benzylideneamino)-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 708250) has the molecular formula C11H10N4OS and a molecular weight of 246.30 g/mol. Its IUPAC name is 4-(benzylideneamino)-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-(benzylideneamino)-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID708250
Molecular FormulaC11H10N4OS
Molecular Weight246.30 g/mol
Exact Mass246.06
IUPAC Name4-(benzylideneamino)-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1n[nH]c(=S)n(N=Cc2ccccc2)c1=O
InChIInChI=1S/C11H10N4OS/c1-8-10(16)15(11(17)14-13-8)12-7-9-5-3-2-4-6-9/h2-7H,1H3,(H,14,17)
InChIKeyMOOMLGXYYAWRCU-UHFFFAOYSA-N
XLogP1.49
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(benzylideneamino)-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-(benzylideneamino)-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 708250) is 4-(benzylideneamino)-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-(benzylideneamino)-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-(benzylideneamino)-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is Cc1n[nH]c(=S)n(N=Cc2ccccc2)c1=O.
What is the InChIKey of 4-(benzylideneamino)-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is MOOMLGXYYAWRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4OS/c1-8-10(16)15(11(17)14-13-8)12-7-9-5-3-2-4-6-9/h2-7H,1H3,(H,14,17).
What are the key properties of 4-(benzylideneamino)-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-(benzylideneamino)-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 246.30 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylideneamino)-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 708250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).