4-(3-chloro-4-fluorophenyl)-6-phenyl-5-sulfanylidene-2H-1,2,4-triazin-3-one

C15H9ClFN3OS — CID 2751638

IUPAC4-(3-chloro-4-fluorophenyl)-6-phenyl-5-sulfanylidene-2H-1,2,4-triazin-3-one
SMILESO=c1[nH]nc(-c2ccccc2)c(=S)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H9ClFN3OS/c16-11-8-10(6-7-12(11)17)20-14(22)13(18-19-15(20)21)9-4-2-1-3-5-9/h1-8H,(H,19,21)
InChIKeyBBPOVWYUIWJTNA-UHFFFAOYSA-N
MW333.78 g/mol
LogP3.75
Rot. Bonds2

About 4-(3-chloro-4-fluorophenyl)-6-phenyl-5-sulfanylidene-2H-1,2,4-triazin-3-one

4-(3-chloro-4-fluorophenyl)-6-phenyl-5-sulfanylidene-2H-1,2,4-triazin-3-one (PubChem CID 2751638) has the molecular formula C15H9ClFN3OS and a molecular weight of 333.78 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-6-phenyl-5-sulfanylidene-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-6-phenyl-5-sulfanylidene-2H-1,2,4-triazin-3-one
PubChem CID2751638
Molecular FormulaC15H9ClFN3OS
Molecular Weight333.78 g/mol
Exact Mass333.01
IUPAC Name4-(3-chloro-4-fluorophenyl)-6-phenyl-5-sulfanylidene-2H-1,2,4-triazin-3-one
SMILESO=c1[nH]nc(-c2ccccc2)c(=S)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H9ClFN3OS/c16-11-8-10(6-7-12(11)17)20-14(22)13(18-19-15(20)21)9-4-2-1-3-5-9/h1-8H,(H,19,21)
InChIKeyBBPOVWYUIWJTNA-UHFFFAOYSA-N
XLogP3.75
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-6-phenyl-5-sulfanylidene-2H-1,2,4-triazin-3-one?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-6-phenyl-5-sulfanylidene-2H-1,2,4-triazin-3-one (CID 2751638) is 4-(3-chloro-4-fluorophenyl)-6-phenyl-5-sulfanylidene-2H-1,2,4-triazin-3-one.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-6-phenyl-5-sulfanylidene-2H-1,2,4-triazin-3-one?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-6-phenyl-5-sulfanylidene-2H-1,2,4-triazin-3-one is O=c1[nH]nc(-c2ccccc2)c(=S)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-6-phenyl-5-sulfanylidene-2H-1,2,4-triazin-3-one?
The InChIKey is BBPOVWYUIWJTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClFN3OS/c16-11-8-10(6-7-12(11)17)20-14(22)13(18-19-15(20)21)9-4-2-1-3-5-9/h1-8H,(H,19,21).
What are the key properties of 4-(3-chloro-4-fluorophenyl)-6-phenyl-5-sulfanylidene-2H-1,2,4-triazin-3-one?
4-(3-chloro-4-fluorophenyl)-6-phenyl-5-sulfanylidene-2H-1,2,4-triazin-3-one has a molecular weight of 333.78 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-6-phenyl-5-sulfanylidene-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 2751638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).