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

C11H9ClN4OS — CID 2825638

IUPAC4-[(4-chlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1n[nH]c(=S)n(N=Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C11H9ClN4OS/c1-7-10(17)16(11(18)15-14-7)13-6-8-2-4-9(12)5-3-8/h2-6H,1H3,(H,15,18)
InChIKeyDLPJKNYDPHJVPI-UHFFFAOYSA-N
MW280.74 g/mol
LogP2.14
Rot. Bonds2

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

4-[(4-chlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 2825638) has the molecular formula C11H9ClN4OS and a molecular weight of 280.74 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID2825638
Molecular FormulaC11H9ClN4OS
Molecular Weight280.74 g/mol
Exact Mass280.02
IUPAC Name4-[(4-chlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1n[nH]c(=S)n(N=Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C11H9ClN4OS/c1-7-10(17)16(11(18)15-14-7)13-6-8-2-4-9(12)5-3-8/h2-6H,1H3,(H,15,18)
InChIKeyDLPJKNYDPHJVPI-UHFFFAOYSA-N
XLogP2.14
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.74
LogP ≤ 52.14
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'}

Analyze 4-[(4-chlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(E)-benzylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 5336615
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
1-[(1E)-2-(4-chlorophenyl)-1-azaprop-1-enyl]-2-thioxo-1,3,5-trihydropyrimidine-4,6-dione
CID 9615681
6-Methyl-4-(1-phenylmethylidene)amino-3-thioxo-1,2,4-triazin-5-one
CID 708250
6-(4-chlorobenzyl)-4-amino-3-mercapto-1,2,4-triazin-5(4H)-one
CID 10492168
4-[(Benzylidene) amino]-6-(t-butyl)-4h-[1,2,4]triazine-3-thione-5-one
CID 129856900
4-[(2-chloro-6-fluorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 727983
4-[(E)-[(3-Fluorophenyl)methylidene]amino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 1178707
6-methyl-3-sulfanylidene-4-[[4-(trifluoromethyl)phenyl]methylideneamino]-2H-1,2,4-triazin-5-one
CID 3692184

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-[(4-chlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 2825638) is 4-[(4-chlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(4-chlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is Cc1n[nH]c(=S)n(N=Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of 4-[(4-chlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is DLPJKNYDPHJVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4OS/c1-7-10(17)16(11(18)15-14-7)13-6-8-2-4-9(12)5-3-8/h2-6H,1H3,(H,15,18).
What are the key properties of 4-[(4-chlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-[(4-chlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 280.74 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 2825638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).