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

C11H6Cl2F5N3O2S — CID 20524304

IUPAC2-[dichloro(fluoro)methyl]sulfanyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,4-triazol-3-one
SMILESO=c1n(-c2ccc(OC(F)(F)C(F)F)cc2)cnn1SC(F)(Cl)Cl
InChIInChI=1S/C11H6Cl2F5N3O2S/c12-11(13,18)24-21-9(22)20(5-19-21)6-1-3-7(4-2-6)23-10(16,17)8(14)15/h1-5,8H
InChIKeyVPTARTIHZIGPSS-UHFFFAOYSA-N
MW410.15 g/mol
LogP3.83
Rot. Bonds6

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

2-[dichloro(fluoro)methyl]sulfanyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,4-triazol-3-one (PubChem CID 20524304) has the molecular formula C11H6Cl2F5N3O2S and a molecular weight of 410.15 g/mol. Its IUPAC name is 2-[dichloro(fluoro)methyl]sulfanyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[dichloro(fluoro)methyl]sulfanyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,4-triazol-3-one
PubChem CID20524304
Molecular FormulaC11H6Cl2F5N3O2S
Molecular Weight410.15 g/mol
Exact Mass408.95
IUPAC Name2-[dichloro(fluoro)methyl]sulfanyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,4-triazol-3-one
SMILESO=c1n(-c2ccc(OC(F)(F)C(F)F)cc2)cnn1SC(F)(Cl)Cl
InChIInChI=1S/C11H6Cl2F5N3O2S/c12-11(13,18)24-21-9(22)20(5-19-21)6-1-3-7(4-2-6)23-10(16,17)8(14)15/h1-5,8H
InChIKeyVPTARTIHZIGPSS-UHFFFAOYSA-N
XLogP3.83
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.15
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[dichloro(fluoro)methyl]sulfanyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[dichloro(fluoro)methyl]sulfanyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,4-triazol-3-one (CID 20524304) is 2-[dichloro(fluoro)methyl]sulfanyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[dichloro(fluoro)methyl]sulfanyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[dichloro(fluoro)methyl]sulfanyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,4-triazol-3-one is O=c1n(-c2ccc(OC(F)(F)C(F)F)cc2)cnn1SC(F)(Cl)Cl.
What is the InChIKey of 2-[dichloro(fluoro)methyl]sulfanyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,4-triazol-3-one?
The InChIKey is VPTARTIHZIGPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl2F5N3O2S/c12-11(13,18)24-21-9(22)20(5-19-21)6-1-3-7(4-2-6)23-10(16,17)8(14)15/h1-5,8H.
What are the key properties of 2-[dichloro(fluoro)methyl]sulfanyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,4-triazol-3-one?
2-[dichloro(fluoro)methyl]sulfanyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,4-triazol-3-one has a molecular weight of 410.15 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dichloro(fluoro)methyl]sulfanyl-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 20524304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).