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

C13H14N4OS — CID 4019265

IUPAC4-[(2,4-dimethylphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1ccc(C=Nn2c(=S)[nH]nc(C)c2=O)c(C)c1
InChIInChI=1S/C13H14N4OS/c1-8-4-5-11(9(2)6-8)7-14-17-12(18)10(3)15-16-13(17)19/h4-7H,1-3H3,(H,16,19)
InChIKeyHIPQJVRYLUZDMF-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.11
Rot. Bonds2

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

4-[(2,4-dimethylphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 4019265) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 4-[(2,4-dimethylphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(2,4-dimethylphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID4019265
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name4-[(2,4-dimethylphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1ccc(C=Nn2c(=S)[nH]nc(C)c2=O)c(C)c1
InChIInChI=1S/C13H14N4OS/c1-8-4-5-11(9(2)6-8)7-14-17-12(18)10(3)15-16-13(17)19/h4-7H,1-3H3,(H,16,19)
InChIKeyHIPQJVRYLUZDMF-UHFFFAOYSA-N
XLogP2.11
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.11
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-[(2-fluorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 4562191
4-[(Z)-(2,4-dimethylphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9181863
4-[(2,6-dichlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 4665532
4-[(3-hydroxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 719026
6-methyl-4-[(Z)-(4-phenylphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 6153699
6-methyl-3-sulfanylidene-4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-2H-1,2,4-triazin-5-one
CID 6229457
4-(furan-2-ylmethylideneamino)-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 687665
4-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 5395869
4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 135433849
4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 135653845
6-methyl-4-[(Z)-[2-(phenoxymethyl)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110507703
[2-methoxy-4-[(Z)-(6-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 6304773

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethylphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-[(2,4-dimethylphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 4019265) is 4-[(2,4-dimethylphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(2,4-dimethylphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(2,4-dimethylphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is Cc1ccc(C=Nn2c(=S)[nH]nc(C)c2=O)c(C)c1.
What is the InChIKey of 4-[(2,4-dimethylphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is HIPQJVRYLUZDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-8-4-5-11(9(2)6-8)7-14-17-12(18)10(3)15-16-13(17)19/h4-7H,1-3H3,(H,16,19).
What are the key properties of 4-[(2,4-dimethylphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-[(2,4-dimethylphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 274.35 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethylphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 4019265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).