4-(4-chlorophenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazol-3-one

C9H5Cl4N3OS — CID 12803475

IUPAC4-(4-chlorophenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazol-3-one
SMILESO=c1n(-c2ccc(Cl)cc2)cnn1SC(Cl)(Cl)Cl
InChIInChI=1S/C9H5Cl4N3OS/c10-6-1-3-7(4-2-6)15-5-14-16(8(15)17)18-9(11,12)13/h1-5H
InChIKeyMROKBUZJFYFPCC-UHFFFAOYSA-N
MW345.04 g/mol
LogP3.51
Rot. Bonds2

About 4-(4-chlorophenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazol-3-one

4-(4-chlorophenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazol-3-one (PubChem CID 12803475) has the molecular formula C9H5Cl4N3OS and a molecular weight of 345.04 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazol-3-one
PubChem CID12803475
Molecular FormulaC9H5Cl4N3OS
Molecular Weight345.04 g/mol
Exact Mass342.89
IUPAC Name4-(4-chlorophenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazol-3-one
SMILESO=c1n(-c2ccc(Cl)cc2)cnn1SC(Cl)(Cl)Cl
InChIInChI=1S/C9H5Cl4N3OS/c10-6-1-3-7(4-2-6)15-5-14-16(8(15)17)18-9(11,12)13/h1-5H
InChIKeyMROKBUZJFYFPCC-UHFFFAOYSA-N
XLogP3.51
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.04
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-(4-chlorophenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazol-3-one (CID 12803475) is 4-(4-chlorophenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-(4-chlorophenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazol-3-one is O=c1n(-c2ccc(Cl)cc2)cnn1SC(Cl)(Cl)Cl.
What is the InChIKey of 4-(4-chlorophenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazol-3-one?
The InChIKey is MROKBUZJFYFPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl4N3OS/c10-6-1-3-7(4-2-6)15-5-14-16(8(15)17)18-9(11,12)13/h1-5H.
What are the key properties of 4-(4-chlorophenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazol-3-one?
4-(4-chlorophenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazol-3-one has a molecular weight of 345.04 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 12803475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).