4-(4-fluoro-2-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one

C9H8FN3OS — CID 62897291

IUPAC4-(4-fluoro-2-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCc1cc(F)ccc1-n1c(=O)[nH][nH]c1=S
InChIInChI=1S/C9H8FN3OS/c1-5-4-6(10)2-3-7(5)13-8(14)11-12-9(13)15/h2-4H,1H3,(H,11,14)(H,12,15)
InChIKeyZMJPLXSGFIATRY-UHFFFAOYSA-N
MW225.25 g/mol
LogP1.67
Rot. Bonds1

About 4-(4-fluoro-2-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one

4-(4-fluoro-2-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (PubChem CID 62897291) has the molecular formula C9H8FN3OS and a molecular weight of 225.25 g/mol. Its IUPAC name is 4-(4-fluoro-2-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-(4-fluoro-2-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
PubChem CID62897291
Molecular FormulaC9H8FN3OS
Molecular Weight225.25 g/mol
Exact Mass225.04
IUPAC Name4-(4-fluoro-2-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCc1cc(F)ccc1-n1c(=O)[nH][nH]c1=S
InChIInChI=1S/C9H8FN3OS/c1-5-4-6(10)2-3-7(5)13-8(14)11-12-9(13)15/h2-4H,1H3,(H,11,14)(H,12,15)
InChIKeyZMJPLXSGFIATRY-UHFFFAOYSA-N
XLogP1.67
TPSA53.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(5-bromo-4-fluoro-2-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 107594143
5-sulfanylidene-4-(2,3,5-trifluorophenyl)-1,2,4-triazolidin-3-one
CID 62896332
4-(5-chloro-2-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62895959
5-ethyl-1-(4-fluoro-2-methylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 112598321
4-(3-chloro-2-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62897852
4-(4-bromo-3-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62898020
6-chloro-3-(4-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 43659444
6-bromo-3-(4-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 43660688
4-(4-chloro-2-methoxy-5-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62896157
4-(2,6-dichloro-4-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 83082070
2-(4-fluoro-2-methylphenyl)-4H-1,2,4-triazol-3-one
CID 141266966
4-(3-chloro-4-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62898417

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The IUPAC name of 4-(4-fluoro-2-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (CID 62897291) is 4-(4-fluoro-2-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-(4-fluoro-2-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-(4-fluoro-2-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is Cc1cc(F)ccc1-n1c(=O)[nH][nH]c1=S.
What is the InChIKey of 4-(4-fluoro-2-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The InChIKey is ZMJPLXSGFIATRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN3OS/c1-5-4-6(10)2-3-7(5)13-8(14)11-12-9(13)15/h2-4H,1H3,(H,11,14)(H,12,15).
What are the key properties of 4-(4-fluoro-2-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
4-(4-fluoro-2-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one has a molecular weight of 225.25 g/mol, XLogP of 1.67, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is sourced from PubChem (CID 62897291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).