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

C11H7Cl3N4OS — CID 6229457

IUPAC6-methyl-3-sulfanylidene-4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-2H-1,2,4-triazin-5-one
SMILESCc1n[nH]c(=S)n(/N=C\c2c(Cl)ccc(Cl)c2Cl)c1=O
InChIInChI=1S/C11H7Cl3N4OS/c1-5-10(19)18(11(20)17-16-5)15-4-6-7(12)2-3-8(13)9(6)14/h2-4H,1H3,(H,17,20)/b15-4-
InChIKeyQSRHXUXRZDXWSI-TVPGTPATSA-N
MW349.63 g/mol
LogP3.45
Rot. Bonds2

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

6-methyl-3-sulfanylidene-4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-2H-1,2,4-triazin-5-one (PubChem CID 6229457) has the molecular formula C11H7Cl3N4OS and a molecular weight of 349.63 g/mol. Its IUPAC name is 6-methyl-3-sulfanylidene-4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-methyl-3-sulfanylidene-4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-2H-1,2,4-triazin-5-one
PubChem CID6229457
Molecular FormulaC11H7Cl3N4OS
Molecular Weight349.63 g/mol
Exact Mass347.94
IUPAC Name6-methyl-3-sulfanylidene-4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-2H-1,2,4-triazin-5-one
SMILESCc1n[nH]c(=S)n(/N=C\c2c(Cl)ccc(Cl)c2Cl)c1=O
InChIInChI=1S/C11H7Cl3N4OS/c1-5-10(19)18(11(20)17-16-5)15-4-6-7(12)2-3-8(13)9(6)14/h2-4H,1H3,(H,17,20)/b15-4-
InChIKeyQSRHXUXRZDXWSI-TVPGTPATSA-N
XLogP3.45
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.63
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(2,6-dichlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 4665532
6-tert-butyl-3-sulfanylidene-4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-2H-1,2,4-triazin-5-one
CID 110507663
4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 6862594
4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 110521463
6-methyl-4-[(Z)-(4-phenylphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 6153699
4-(furan-2-ylmethylideneamino)-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 687665
4-[(2-fluorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 4562191
4-[(2,4-dimethylphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 4019265
6-methyl-4-[(E)-(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 6872413
4-[(3-hydroxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 719026
4-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 5395869
4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 135653845

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-sulfanylidene-4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-methyl-3-sulfanylidene-4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-2H-1,2,4-triazin-5-one (CID 6229457) is 6-methyl-3-sulfanylidene-4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-methyl-3-sulfanylidene-4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-methyl-3-sulfanylidene-4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-2H-1,2,4-triazin-5-one is Cc1n[nH]c(=S)n(/N=C\c2c(Cl)ccc(Cl)c2Cl)c1=O.
What is the InChIKey of 6-methyl-3-sulfanylidene-4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-2H-1,2,4-triazin-5-one?
The InChIKey is QSRHXUXRZDXWSI-TVPGTPATSA-N. The full InChI is InChI=1S/C11H7Cl3N4OS/c1-5-10(19)18(11(20)17-16-5)15-4-6-7(12)2-3-8(13)9(6)14/h2-4H,1H3,(H,17,20)/b15-4-.
What are the key properties of 6-methyl-3-sulfanylidene-4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-2H-1,2,4-triazin-5-one?
6-methyl-3-sulfanylidene-4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-2H-1,2,4-triazin-5-one has a molecular weight of 349.63 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-sulfanylidene-4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 6229457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).