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

C8H5ClFN3OS — CID 62897852

IUPAC4-(3-chloro-2-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESO=c1[nH][nH]c(=S)n1-c1cccc(Cl)c1F
InChIInChI=1S/C8H5ClFN3OS/c9-4-2-1-3-5(6(4)10)13-7(14)11-12-8(13)15/h1-3H,(H,11,14)(H,12,15)
InChIKeyMZHFWWMWAFJEJA-UHFFFAOYSA-N
MW245.67 g/mol
LogP2.02
Rot. Bonds1

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

4-(3-chloro-2-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (PubChem CID 62897852) has the molecular formula C8H5ClFN3OS and a molecular weight of 245.67 g/mol. Its IUPAC name is 4-(3-chloro-2-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-(3-chloro-2-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
PubChem CID62897852
Molecular FormulaC8H5ClFN3OS
Molecular Weight245.67 g/mol
Exact Mass244.98
IUPAC Name4-(3-chloro-2-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESO=c1[nH][nH]c(=S)n1-c1cccc(Cl)c1F
InChIInChI=1S/C8H5ClFN3OS/c9-4-2-1-3-5(6(4)10)13-7(14)11-12-8(13)15/h1-3H,(H,11,14)(H,12,15)
InChIKeyMZHFWWMWAFJEJA-UHFFFAOYSA-N
XLogP2.02
TPSA53.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 52.02
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-(3-chloro-2-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The IUPAC name of 4-(3-chloro-2-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (CID 62897852) is 4-(3-chloro-2-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-(3-chloro-2-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-(3-chloro-2-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is O=c1[nH][nH]c(=S)n1-c1cccc(Cl)c1F.
What is the InChIKey of 4-(3-chloro-2-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The InChIKey is MZHFWWMWAFJEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClFN3OS/c9-4-2-1-3-5(6(4)10)13-7(14)11-12-8(13)15/h1-3H,(H,11,14)(H,12,15).
What are the key properties of 4-(3-chloro-2-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
4-(3-chloro-2-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one has a molecular weight of 245.67 g/mol, XLogP of 2.02, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is sourced from PubChem (CID 62897852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).