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

C9H5Cl2F2N3OS — CID 12803482

IUPAC2-[dichloro(fluoro)methyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-one
SMILESO=c1n(-c2ccc(F)cc2)cnn1SC(F)(Cl)Cl
InChIInChI=1S/C9H5Cl2F2N3OS/c10-9(11,13)18-16-8(17)15(5-14-16)7-3-1-6(12)2-4-7/h1-5H
InChIKeyHDSWSUOCPOBPMG-UHFFFAOYSA-N
MW312.13 g/mol
LogP2.73
Rot. Bonds3

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

2-[dichloro(fluoro)methyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-one (PubChem CID 12803482) has the molecular formula C9H5Cl2F2N3OS and a molecular weight of 312.13 g/mol. Its IUPAC name is 2-[dichloro(fluoro)methyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[dichloro(fluoro)methyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-one
PubChem CID12803482
Molecular FormulaC9H5Cl2F2N3OS
Molecular Weight312.13 g/mol
Exact Mass310.95
IUPAC Name2-[dichloro(fluoro)methyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-one
SMILESO=c1n(-c2ccc(F)cc2)cnn1SC(F)(Cl)Cl
InChIInChI=1S/C9H5Cl2F2N3OS/c10-9(11,13)18-16-8(17)15(5-14-16)7-3-1-6(12)2-4-7/h1-5H
InChIKeyHDSWSUOCPOBPMG-UHFFFAOYSA-N
XLogP2.73
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.13
LogP ≤ 52.73
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 2-[dichloro(fluoro)methyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[dichloro(fluoro)methyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-one (CID 12803482) is 2-[dichloro(fluoro)methyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[dichloro(fluoro)methyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[dichloro(fluoro)methyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-one is O=c1n(-c2ccc(F)cc2)cnn1SC(F)(Cl)Cl.
What is the InChIKey of 2-[dichloro(fluoro)methyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-one?
The InChIKey is HDSWSUOCPOBPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2F2N3OS/c10-9(11,13)18-16-8(17)15(5-14-16)7-3-1-6(12)2-4-7/h1-5H.
What are the key properties of 2-[dichloro(fluoro)methyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-one?
2-[dichloro(fluoro)methyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-one has a molecular weight of 312.13 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dichloro(fluoro)methyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 12803482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).