3-[(E)-(6-benzyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]-6-methoxy-1H-quinolin-2-one

C21H17N5O3S — CID 164611501

IUPAC3-[(E)-(6-benzyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]-6-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2[nH]c(=O)c(/C=N/n3c(=S)[nH]nc(Cc4ccccc4)c3=O)cc2c1
InChIInChI=1S/C21H17N5O3S/c1-29-16-7-8-17-14(11-16)10-15(19(27)23-17)12-22-26-20(28)18(24-25-21(26)30)9-13-5-3-2-4-6-13/h2-8,10-12H,9H2,1H3,(H,23,27)(H,25,30)/b22-12+
InChIKeyRUADLYXYPZRIQS-WSDLNYQXSA-N
MW419.47 g/mol
LogP2.62
Rot. Bonds5

About 3-[(E)-(6-benzyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]-6-methoxy-1H-quinolin-2-one

3-[(E)-(6-benzyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]-6-methoxy-1H-quinolin-2-one (PubChem CID 164611501) has the molecular formula C21H17N5O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is 3-[(E)-(6-benzyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]-6-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(E)-(6-benzyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]-6-methoxy-1H-quinolin-2-one
PubChem CID164611501
Molecular FormulaC21H17N5O3S
Molecular Weight419.47 g/mol
Exact Mass419.11
IUPAC Name3-[(E)-(6-benzyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]-6-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2[nH]c(=O)c(/C=N/n3c(=S)[nH]nc(Cc4ccccc4)c3=O)cc2c1
InChIInChI=1S/C21H17N5O3S/c1-29-16-7-8-17-14(11-16)10-15(19(27)23-17)12-22-26-20(28)18(24-25-21(26)30)9-13-5-3-2-4-6-13/h2-8,10-12H,9H2,1H3,(H,23,27)(H,25,30)/b22-12+
InChIKeyRUADLYXYPZRIQS-WSDLNYQXSA-N
XLogP2.62
TPSA105.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(E)-(6-benzyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]-6-methoxy-1H-quinolin-2-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

6-benzyl-4-[(E)-(4-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 10784178
6-[(4-chlorophenyl)methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 177410876
3-[(4-methoxyphenyl)methyl]-4-[(Z)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9243637
4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6859273
4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 34883305
3-[(4-methoxyphenyl)methyl]-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9243948
4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 8981334
4-[(Z)-(4-anilinophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9045118
3-[(4-methoxyphenyl)methyl]-4-[(2,4,6-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 23350673
3-[(4-methoxyphenyl)methyl]-4-[(Z)-(3-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9243661
4-[(Z)-(3-hydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9243631
4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135650999

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(6-benzyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]-6-methoxy-1H-quinolin-2-one?
The IUPAC name of 3-[(E)-(6-benzyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]-6-methoxy-1H-quinolin-2-one (CID 164611501) is 3-[(E)-(6-benzyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]-6-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[(E)-(6-benzyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]-6-methoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[(E)-(6-benzyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]-6-methoxy-1H-quinolin-2-one is COc1ccc2[nH]c(=O)c(/C=N/n3c(=S)[nH]nc(Cc4ccccc4)c3=O)cc2c1.
What is the InChIKey of 3-[(E)-(6-benzyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]-6-methoxy-1H-quinolin-2-one?
The InChIKey is RUADLYXYPZRIQS-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H17N5O3S/c1-29-16-7-8-17-14(11-16)10-15(19(27)23-17)12-22-26-20(28)18(24-25-21(26)30)9-13-5-3-2-4-6-13/h2-8,10-12H,9H2,1H3,(H,23,27)(H,25,30)/b22-12+.
What are the key properties of 3-[(E)-(6-benzyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]-6-methoxy-1H-quinolin-2-one?
3-[(E)-(6-benzyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]-6-methoxy-1H-quinolin-2-one has a molecular weight of 419.47 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(6-benzyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]-6-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 164611501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).