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

C8H4Cl2FN3OS — CID 107579362

IUPAC4-(3,5-dichloro-4-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESO=c1[nH][nH]c(=S)n1-c1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C8H4Cl2FN3OS/c9-4-1-3(2-5(10)6(4)11)14-7(15)12-13-8(14)16/h1-2H,(H,12,15)(H,13,16)
InChIKeyZTXLEHRWHATZJY-UHFFFAOYSA-N
MW280.11 g/mol
LogP2.67
Rot. Bonds1

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

4-(3,5-dichloro-4-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (PubChem CID 107579362) has the molecular formula C8H4Cl2FN3OS and a molecular weight of 280.11 g/mol. Its IUPAC name is 4-(3,5-dichloro-4-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-(3,5-dichloro-4-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
PubChem CID107579362
Molecular FormulaC8H4Cl2FN3OS
Molecular Weight280.11 g/mol
Exact Mass278.94
IUPAC Name4-(3,5-dichloro-4-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESO=c1[nH][nH]c(=S)n1-c1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C8H4Cl2FN3OS/c9-4-1-3(2-5(10)6(4)11)14-7(15)12-13-8(14)16/h1-2H,(H,12,15)(H,13,16)
InChIKeyZTXLEHRWHATZJY-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': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(3-chloro-5-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 107370701
4-(3-chloro-4-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62898417
4-(2,6-dichloro-4-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 83082070
4-(3-chloro-2-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62897852
4-(5-chloro-2-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62895959
6-chloro-3-(3,5-dichloro-4-fluorophenyl)-1H-pyrimidine-2,4-dione
CID 107581190
4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 2736604
5-sulfanylidene-4-(2,3,5-trifluorophenyl)-1,2,4-triazolidin-3-one
CID 62896332
4-(4-bromo-3-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62898020
4-(3,5-dichlorophenyl)-1,2,4-triazolidine-3,5-dione
CID 18755009
4-(3,4-dimethoxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 25196615
3-(3,5-dichloro-4-fluorophenyl)-5,7-difluoro-1H-benzimidazole-2-thione
CID 107575814

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichloro-4-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The IUPAC name of 4-(3,5-dichloro-4-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (CID 107579362) is 4-(3,5-dichloro-4-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-(3,5-dichloro-4-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-(3,5-dichloro-4-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is O=c1[nH][nH]c(=S)n1-c1cc(Cl)c(F)c(Cl)c1.
What is the InChIKey of 4-(3,5-dichloro-4-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The InChIKey is ZTXLEHRWHATZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl2FN3OS/c9-4-1-3(2-5(10)6(4)11)14-7(15)12-13-8(14)16/h1-2H,(H,12,15)(H,13,16).
What are the key properties of 4-(3,5-dichloro-4-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
4-(3,5-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-(3,5-dichloro-4-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is sourced from PubChem (CID 107579362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).