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

C11H8Cl2N4OS — CID 6862346

IUPAC4-[(E)-(2,4-dichlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1n[nH]c(=S)n(/N=C/c2ccc(Cl)cc2Cl)c1=O
InChIInChI=1S/C11H8Cl2N4OS/c1-6-10(18)17(11(19)16-15-6)14-5-7-2-3-8(12)4-9(7)13/h2-5H,1H3,(H,16,19)/b14-5+
InChIKeyZLALAFHPOSAPAN-LHHJGKSTSA-N
MW315.19 g/mol
LogP2.80
Rot. Bonds2

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

4-[(E)-(2,4-dichlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 6862346) has the molecular formula C11H8Cl2N4OS and a molecular weight of 315.19 g/mol. Its IUPAC name is 4-[(E)-(2,4-dichlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(E)-(2,4-dichlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID6862346
Molecular FormulaC11H8Cl2N4OS
Molecular Weight315.19 g/mol
Exact Mass313.98
IUPAC Name4-[(E)-(2,4-dichlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1n[nH]c(=S)n(/N=C/c2ccc(Cl)cc2Cl)c1=O
InChIInChI=1S/C11H8Cl2N4OS/c1-6-10(18)17(11(19)16-15-6)14-5-7-2-3-8(12)4-9(7)13/h2-5H,1H3,(H,16,19)/b14-5+
InChIKeyZLALAFHPOSAPAN-LHHJGKSTSA-N
XLogP2.80
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 52.80
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

6-methyl-4-{[(E)-phenylmethylidene]amino}-3-sulfanyl-1,2,4-triazin-5(4H)-one
CID 5336615
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)-(4-chlorophenyl)methylidene]amino}-6-methyl-3-sulfanyl-1,2,4-triazin-5(4H)-one
CID 9584715
4-[(2,4-Dichlorophenyl)methyleneamino]-5-methyl-1,2,4-triazole-3-thiol
CID 71952329
4-[(2,4-Dichlorophenyl)methyleneamino]-5-ethyl-1,2,4-triazole-3-thiol
CID 78522624
6-Methyl-4-(1-phenylmethylidene)amino-3-thioxo-1,2,4-triazin-5-one
CID 708250
4-[(2-chloro-6-fluorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 727983
4-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 5398305
(E)-4-((2-chloro-6-fluorobenzylidene)amino)-6-methyl-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one
CID 6862594
4-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 7539530
4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 9703200

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2,4-dichlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-[(E)-(2,4-dichlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 6862346) is 4-[(E)-(2,4-dichlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(E)-(2,4-dichlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(E)-(2,4-dichlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is Cc1n[nH]c(=S)n(/N=C/c2ccc(Cl)cc2Cl)c1=O.
What is the InChIKey of 4-[(E)-(2,4-dichlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is ZLALAFHPOSAPAN-LHHJGKSTSA-N. The full InChI is InChI=1S/C11H8Cl2N4OS/c1-6-10(18)17(11(19)16-15-6)14-5-7-2-3-8(12)4-9(7)13/h2-5H,1H3,(H,16,19)/b14-5+.
What are the key properties of 4-[(E)-(2,4-dichlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-[(E)-(2,4-dichlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 315.19 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2,4-dichlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 6862346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).