4-(2-chlorophenyl)-2-[dichloro(fluoro)methyl]sulfanyl-1,2,4-triazol-3-one

C9H5Cl3FN3OS — CID 20524296

IUPAC4-(2-chlorophenyl)-2-[dichloro(fluoro)methyl]sulfanyl-1,2,4-triazol-3-one
SMILESO=c1n(-c2ccccc2Cl)cnn1SC(F)(Cl)Cl
InChIInChI=1S/C9H5Cl3FN3OS/c10-6-3-1-2-4-7(6)15-5-14-16(8(15)17)18-9(11,12)13/h1-5H
InChIKeyMLCIEYPLVBQODI-UHFFFAOYSA-N
MW328.58 g/mol
LogP3.24
Rot. Bonds3

About 4-(2-chlorophenyl)-2-[dichloro(fluoro)methyl]sulfanyl-1,2,4-triazol-3-one

4-(2-chlorophenyl)-2-[dichloro(fluoro)methyl]sulfanyl-1,2,4-triazol-3-one (PubChem CID 20524296) has the molecular formula C9H5Cl3FN3OS and a molecular weight of 328.58 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-2-[dichloro(fluoro)methyl]sulfanyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(2-chlorophenyl)-2-[dichloro(fluoro)methyl]sulfanyl-1,2,4-triazol-3-one
PubChem CID20524296
Molecular FormulaC9H5Cl3FN3OS
Molecular Weight328.58 g/mol
Exact Mass326.92
IUPAC Name4-(2-chlorophenyl)-2-[dichloro(fluoro)methyl]sulfanyl-1,2,4-triazol-3-one
SMILESO=c1n(-c2ccccc2Cl)cnn1SC(F)(Cl)Cl
InChIInChI=1S/C9H5Cl3FN3OS/c10-6-3-1-2-4-7(6)15-5-14-16(8(15)17)18-9(11,12)13/h1-5H
InChIKeyMLCIEYPLVBQODI-UHFFFAOYSA-N
XLogP3.24
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.58
LogP ≤ 53.24
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-(2-chlorophenyl)-2-[dichloro(fluoro)methyl]sulfanyl-1,2,4-triazol-3-one?
The IUPAC name of 4-(2-chlorophenyl)-2-[dichloro(fluoro)methyl]sulfanyl-1,2,4-triazol-3-one (CID 20524296) is 4-(2-chlorophenyl)-2-[dichloro(fluoro)methyl]sulfanyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(2-chlorophenyl)-2-[dichloro(fluoro)methyl]sulfanyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-(2-chlorophenyl)-2-[dichloro(fluoro)methyl]sulfanyl-1,2,4-triazol-3-one is O=c1n(-c2ccccc2Cl)cnn1SC(F)(Cl)Cl.
What is the InChIKey of 4-(2-chlorophenyl)-2-[dichloro(fluoro)methyl]sulfanyl-1,2,4-triazol-3-one?
The InChIKey is MLCIEYPLVBQODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl3FN3OS/c10-6-3-1-2-4-7(6)15-5-14-16(8(15)17)18-9(11,12)13/h1-5H.
What are the key properties of 4-(2-chlorophenyl)-2-[dichloro(fluoro)methyl]sulfanyl-1,2,4-triazol-3-one?
4-(2-chlorophenyl)-2-[dichloro(fluoro)methyl]sulfanyl-1,2,4-triazol-3-one has a molecular weight of 328.58 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-2-[dichloro(fluoro)methyl]sulfanyl-1,2,4-triazol-3-one is sourced from PubChem (CID 20524296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).