2-benzyl-4-(4-chlorophenyl)-6-phenyl-3-sulfanylidene-1,2,4-triazin-5-one

C22H16ClN3OS — CID 134095455

IUPAC2-benzyl-4-(4-chlorophenyl)-6-phenyl-3-sulfanylidene-1,2,4-triazin-5-one
SMILESO=c1c(-c2ccccc2)nn(Cc2ccccc2)c(=S)n1-c1ccc(Cl)cc1
InChIInChI=1S/C22H16ClN3OS/c23-18-11-13-19(14-12-18)26-21(27)20(17-9-5-2-6-10-17)24-25(22(26)28)15-16-7-3-1-4-8-16/h1-14H,15H2
InChIKeyODWHFIRIIPSBFF-UHFFFAOYSA-N
MW405.91 g/mol
LogP5.13
Rot. Bonds4

About 2-benzyl-4-(4-chlorophenyl)-6-phenyl-3-sulfanylidene-1,2,4-triazin-5-one

2-benzyl-4-(4-chlorophenyl)-6-phenyl-3-sulfanylidene-1,2,4-triazin-5-one (PubChem CID 134095455) has the molecular formula C22H16ClN3OS and a molecular weight of 405.91 g/mol. Its IUPAC name is 2-benzyl-4-(4-chlorophenyl)-6-phenyl-3-sulfanylidene-1,2,4-triazin-5-one.

Molecular Properties

Compound Name2-benzyl-4-(4-chlorophenyl)-6-phenyl-3-sulfanylidene-1,2,4-triazin-5-one
PubChem CID134095455
Molecular FormulaC22H16ClN3OS
Molecular Weight405.91 g/mol
Exact Mass405.07
IUPAC Name2-benzyl-4-(4-chlorophenyl)-6-phenyl-3-sulfanylidene-1,2,4-triazin-5-one
SMILESO=c1c(-c2ccccc2)nn(Cc2ccccc2)c(=S)n1-c1ccc(Cl)cc1
InChIInChI=1S/C22H16ClN3OS/c23-18-11-13-19(14-12-18)26-21(27)20(17-9-5-2-6-10-17)24-25(22(26)28)15-16-7-3-1-4-8-16/h1-14H,15H2
InChIKeyODWHFIRIIPSBFF-UHFFFAOYSA-N
XLogP5.13
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.91
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-4-methyl-6-phenyl-1,2,4-triazine-3,5-dione
CID 171781819
1-benzyl-4-(4-chlorophenyl)tetrazole-5-thione
CID 71397789
2-(4-chlorophenyl)-4,5-diphenyl-1,2,4-triazole-3-thione
CID 10761239
2-[(4-benzylpiperazin-1-yl)methyl]-4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 2454453
1-benzyl-3-(4-chlorophenyl)-6,7-dihydro-4H-indazol-5-one
CID 67269636
1-benzyl-3-(4-chlorophenyl)-4-nitrosopyrazol-5-amine
CID 42873101
2-(4-chlorophenyl)-4-phenylphthalazin-1-one
CID 110172596
4-[(2-benzyl-3,5-dioxo-6-phenyl-1,2,4-triazin-4-yl)methyl]benzonitrile
CID 171781835
1-(4-chlorophenyl)-5-[[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91419593
7-benzyl-3-(4-chlorophenyl)-2-(4-phenylphenyl)purin-6-one
CID 67122340
2-[(4-chlorophenyl)methyl]-4-[4-(2-methylpropyl)phenyl]phthalazin-1-one
CID 44724663
2-[[6-(4-chlorophenyl)-5-hydroxy-3-oxo-2-[(4-phenylphenyl)methyl]pyridazine-4-carbonyl]amino]acetic acid
CID 54739155

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(4-chlorophenyl)-6-phenyl-3-sulfanylidene-1,2,4-triazin-5-one?
The IUPAC name of 2-benzyl-4-(4-chlorophenyl)-6-phenyl-3-sulfanylidene-1,2,4-triazin-5-one (CID 134095455) is 2-benzyl-4-(4-chlorophenyl)-6-phenyl-3-sulfanylidene-1,2,4-triazin-5-one.
What is the SMILES notation for 2-benzyl-4-(4-chlorophenyl)-6-phenyl-3-sulfanylidene-1,2,4-triazin-5-one?
The canonical SMILES for 2-benzyl-4-(4-chlorophenyl)-6-phenyl-3-sulfanylidene-1,2,4-triazin-5-one is O=c1c(-c2ccccc2)nn(Cc2ccccc2)c(=S)n1-c1ccc(Cl)cc1.
What is the InChIKey of 2-benzyl-4-(4-chlorophenyl)-6-phenyl-3-sulfanylidene-1,2,4-triazin-5-one?
The InChIKey is ODWHFIRIIPSBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3OS/c23-18-11-13-19(14-12-18)26-21(27)20(17-9-5-2-6-10-17)24-25(22(26)28)15-16-7-3-1-4-8-16/h1-14H,15H2.
What are the key properties of 2-benzyl-4-(4-chlorophenyl)-6-phenyl-3-sulfanylidene-1,2,4-triazin-5-one?
2-benzyl-4-(4-chlorophenyl)-6-phenyl-3-sulfanylidene-1,2,4-triazin-5-one has a molecular weight of 405.91 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(4-chlorophenyl)-6-phenyl-3-sulfanylidene-1,2,4-triazin-5-one is sourced from PubChem (CID 134095455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).