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

C11H10N4OS — CID 5336615

IUPAC4-[(E)-benzylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1n[nH]c(=S)n(/N=C/c2ccccc2)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)/b12-7+
InChIKeyMOOMLGXYYAWRCU-KPKJPENVSA-N
MW246.30 g/mol
LogP1.49
Rot. Bonds2

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

4-[(E)-benzylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 5336615) has the molecular formula C11H10N4OS and a molecular weight of 246.30 g/mol. Its IUPAC name is 4-[(E)-benzylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(E)-benzylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID5336615
Molecular FormulaC11H10N4OS
Molecular Weight246.30 g/mol
Exact Mass246.06
IUPAC Name4-[(E)-benzylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1n[nH]c(=S)n(/N=C/c2ccccc2)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)/b12-7+
InChIKeyMOOMLGXYYAWRCU-KPKJPENVSA-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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Related Compounds

4-Amino-3-mercapto-6-phenyl-1,2,4-triazin-5(4H)-one
CID 4096251
(E)-4-amino-3-(2-benzylidenehydrazinyl)-6-(tert-butyl)-1,2,4-triazin-5(4H)-one
CID 9649703
2-Methyl-3-phenylacrylaldehyde (6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)hydrazone
CID 135446632
2-(3,5-dihydroxy-1,2,4-triazin-6-yl)-N'-[(E)-phenylmethylidene]acetohydrazide
CID 6863844
3-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135736483
4-[(4-chlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 2825638
4-[(Z)-(4-chlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 5716601
4-[(E)-(2,4-dichlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 6862346
6-methyl-4-((E)-((E)-3-phenylallylidene)amino)-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one
CID 6870259
4-[(E)-(4-chlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 9584715
6-methyl-3-[(2E)-2-(3-phenylpropylidene)hydrazinyl]-1,2,4-triazin-5(4H)-one
CID 135412005
6-Methyl-4-(1-phenylmethylidene)amino-3-thioxo-1,2,4-triazin-5-one
CID 708250

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-benzylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-[(E)-benzylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 5336615) is 4-[(E)-benzylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(E)-benzylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(E)-benzylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is Cc1n[nH]c(=S)n(/N=C/c2ccccc2)c1=O.
What is the InChIKey of 4-[(E)-benzylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is MOOMLGXYYAWRCU-KPKJPENVSA-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)/b12-7+.
What are the key properties of 4-[(E)-benzylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-[(E)-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-[(E)-benzylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 5336615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).