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

C8H5ClFN3OS — CID 107370701

IUPAC4-(3-chloro-5-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESO=c1[nH][nH]c(=S)n1-c1cc(F)cc(Cl)c1
InChIInChI=1S/C8H5ClFN3OS/c9-4-1-5(10)3-6(2-4)13-7(14)11-12-8(13)15/h1-3H,(H,11,14)(H,12,15)
InChIKeyTZANFRJHRVYZQW-UHFFFAOYSA-N
MW245.67 g/mol
LogP2.02
Rot. Bonds1

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

4-(3-chloro-5-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (PubChem CID 107370701) has the molecular formula C8H5ClFN3OS and a molecular weight of 245.67 g/mol. Its IUPAC name is 4-(3-chloro-5-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-(3-chloro-5-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
PubChem CID107370701
Molecular FormulaC8H5ClFN3OS
Molecular Weight245.67 g/mol
Exact Mass244.98
IUPAC Name4-(3-chloro-5-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESO=c1[nH][nH]c(=S)n1-c1cc(F)cc(Cl)c1
InChIInChI=1S/C8H5ClFN3OS/c9-4-1-5(10)3-6(2-4)13-7(14)11-12-8(13)15/h1-3H,(H,11,14)(H,12,15)
InChIKeyTZANFRJHRVYZQW-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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Related Compounds

4-(3,5-dichloro-4-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 107579362
4-(2,6-dichloro-4-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 83082070
4-(3,5-dichlorophenyl)-1,2,4-triazolidine-3,5-dione
CID 18755009
4-(5-chloro-2-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62895959
5-sulfanylidene-4-(2,3,5-trifluorophenyl)-1,2,4-triazolidin-3-one
CID 62896332
6-chloro-3-(3-chloro-5-fluorophenyl)-5-fluoro-1H-pyrimidine-2,4-dione
CID 107371242
4-(3-amino-5-fluorophenyl)-1,2,4-triazolidine-3,5-dione
CID 107409356
4-(3-chloro-4-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62898417
4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 2736604
4-(3-chloro-2-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62897852
4-(4-fluoro-2-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62897291
3-(3-chloro-5-fluorophenyl)imidazolidine-2,4-dione
CID 107089493

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-5-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The IUPAC name of 4-(3-chloro-5-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (CID 107370701) is 4-(3-chloro-5-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-(3-chloro-5-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-(3-chloro-5-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is O=c1[nH][nH]c(=S)n1-c1cc(F)cc(Cl)c1.
What is the InChIKey of 4-(3-chloro-5-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The InChIKey is TZANFRJHRVYZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClFN3OS/c9-4-1-5(10)3-6(2-4)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-5-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
4-(3-chloro-5-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-5-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is sourced from PubChem (CID 107370701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).