4-(2,6-dichloro-4-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one

C8H4Cl2FN3OS — CID 83082070

IUPAC4-(2,6-dichloro-4-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESO=c1[nH][nH]c(=S)n1-c1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C8H4Cl2FN3OS/c9-4-1-3(11)2-5(10)6(4)14-7(15)12-13-8(14)16/h1-2H,(H,12,15)(H,13,16)
InChIKeyRNLZXNNQFCWDCD-UHFFFAOYSA-N
MW280.11 g/mol
LogP2.67
Rot. Bonds1

About 4-(2,6-dichloro-4-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one

4-(2,6-dichloro-4-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (PubChem CID 83082070) has the molecular formula C8H4Cl2FN3OS and a molecular weight of 280.11 g/mol. Its IUPAC name is 4-(2,6-dichloro-4-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-(2,6-dichloro-4-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
PubChem CID83082070
Molecular FormulaC8H4Cl2FN3OS
Molecular Weight280.11 g/mol
Exact Mass278.94
IUPAC Name4-(2,6-dichloro-4-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESO=c1[nH][nH]c(=S)n1-c1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C8H4Cl2FN3OS/c9-4-1-3(11)2-5(10)6(4)14-7(15)12-13-8(14)16/h1-2H,(H,12,15)(H,13,16)
InChIKeyRNLZXNNQFCWDCD-UHFFFAOYSA-N
XLogP2.67
TPSA53.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.11
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2,6-dichloro-4-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The IUPAC name of 4-(2,6-dichloro-4-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (CID 83082070) is 4-(2,6-dichloro-4-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-(2,6-dichloro-4-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-(2,6-dichloro-4-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is O=c1[nH][nH]c(=S)n1-c1c(Cl)cc(F)cc1Cl.
What is the InChIKey of 4-(2,6-dichloro-4-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The InChIKey is RNLZXNNQFCWDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl2FN3OS/c9-4-1-3(11)2-5(10)6(4)14-7(15)12-13-8(14)16/h1-2H,(H,12,15)(H,13,16).
What are the key properties of 4-(2,6-dichloro-4-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
4-(2,6-dichloro-4-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one has a molecular weight of 280.11 g/mol, XLogP of 2.67, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dichloro-4-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is sourced from PubChem (CID 83082070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).