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

C18H16N4O2S — CID 10784178

IUPAC6-benzyl-4-[(E)-(4-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCOc1ccc(/C=N/n2c(=S)[nH]nc(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C18H16N4O2S/c1-24-15-9-7-14(8-10-15)12-19-22-17(23)16(20-21-18(22)25)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,21,25)/b19-12+
InChIKeyRTQYTZGVFOQODE-XDHOZWIPSA-N
MW352.42 g/mol
LogP2.78
Rot. Bonds5

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

6-benzyl-4-[(E)-(4-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 10784178) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 6-benzyl-4-[(E)-(4-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-benzyl-4-[(E)-(4-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID10784178
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name6-benzyl-4-[(E)-(4-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCOc1ccc(/C=N/n2c(=S)[nH]nc(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C18H16N4O2S/c1-24-15-9-7-14(8-10-15)12-19-22-17(23)16(20-21-18(22)25)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,21,25)/b19-12+
InChIKeyRTQYTZGVFOQODE-XDHOZWIPSA-N
XLogP2.78
TPSA72.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(4-chlorophenyl)methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 177410876
3-[(E)-(6-benzyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]-6-methoxy-1H-quinolin-2-one
CID 164611501
4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 34883305
4-[(Z)-(4-anilinophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9045118
3-[5-oxo-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid
CID 110508133
4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 8981334
3-ethyl-4-[(Z)-(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5452239
6-tert-butyl-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110507563
3-benzyl-4-(benzylideneamino)-1H-1,2,4-triazole-5-thione
CID 23775460
[4-[(Z)-(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] benzoate
CID 110520206
3-[5-oxo-4-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid
CID 110508116
4-[(Z)-(3-hydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9243631

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-4-[(E)-(4-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-benzyl-4-[(E)-(4-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 10784178) is 6-benzyl-4-[(E)-(4-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-benzyl-4-[(E)-(4-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-benzyl-4-[(E)-(4-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is COc1ccc(/C=N/n2c(=S)[nH]nc(Cc3ccccc3)c2=O)cc1.
What is the InChIKey of 6-benzyl-4-[(E)-(4-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is RTQYTZGVFOQODE-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-24-15-9-7-14(8-10-15)12-19-22-17(23)16(20-21-18(22)25)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,21,25)/b19-12+.
What are the key properties of 6-benzyl-4-[(E)-(4-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
6-benzyl-4-[(E)-(4-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 352.42 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-4-[(E)-(4-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 10784178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).