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

C8H5BrFN3OS — CID 62898414

IUPAC4-(4-bromo-2-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESO=c1[nH][nH]c(=S)n1-c1ccc(Br)cc1F
InChIInChI=1S/C8H5BrFN3OS/c9-4-1-2-6(5(10)3-4)13-7(14)11-12-8(13)15/h1-3H,(H,11,14)(H,12,15)
InChIKeyAYTSUUJPKMSHGM-UHFFFAOYSA-N
MW290.12 g/mol
LogP2.12
Rot. Bonds1

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

4-(4-bromo-2-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (PubChem CID 62898414) has the molecular formula C8H5BrFN3OS and a molecular weight of 290.12 g/mol. Its IUPAC name is 4-(4-bromo-2-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-(4-bromo-2-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
PubChem CID62898414
Molecular FormulaC8H5BrFN3OS
Molecular Weight290.12 g/mol
Exact Mass288.93
IUPAC Name4-(4-bromo-2-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESO=c1[nH][nH]c(=S)n1-c1ccc(Br)cc1F
InChIInChI=1S/C8H5BrFN3OS/c9-4-1-2-6(5(10)3-4)13-7(14)11-12-8(13)15/h1-3H,(H,11,14)(H,12,15)
InChIKeyAYTSUUJPKMSHGM-UHFFFAOYSA-N
XLogP2.12
TPSA53.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.12
LogP ≤ 52.12
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

5-Mercapto-4-phenyl-4H-(1,2,4)triazol-3-OL
CID 2736604
4-(4-Bromophenyl)-5-thioxo-1,2,4-triazolidin-3-one
CID 62897105
4-(3-Fluorophenyl)-5-thioxo-1,2,4-triazolidin-3-one
CID 2743973
4-(4-Bromophenyl)-1,2-dimethyl-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 76320136
4-(4-Bromophenyl)-1,2-diethyl-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 76320137
2-acetyl-N-(4-bromophenyl)hydrazinecarbothioamide
CID 17372213
4-(4-bromo-2-chlorophenyl)-3-sulfanyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 62898398
1-(4-Bromophenyl)-3-[(2,4-difluorophenyl)carbamothioylamino]urea
CID 2957442
4-(4-Fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 25196501
4-(3,4-Difluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 25196727
1-Amino-3-(4-bromo-2-fluorophenyl)urea
CID 43163923
1-Amino-3-(4-bromo-3-fluorophenyl)urea
CID 65436813

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The IUPAC name of 4-(4-bromo-2-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (CID 62898414) is 4-(4-bromo-2-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-(4-bromo-2-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-(4-bromo-2-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is O=c1[nH][nH]c(=S)n1-c1ccc(Br)cc1F.
What is the InChIKey of 4-(4-bromo-2-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The InChIKey is AYTSUUJPKMSHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFN3OS/c9-4-1-2-6(5(10)3-4)13-7(14)11-12-8(13)15/h1-3H,(H,11,14)(H,12,15).
What are the key properties of 4-(4-bromo-2-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
4-(4-bromo-2-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one has a molecular weight of 290.12 g/mol, XLogP of 2.12, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is sourced from PubChem (CID 62898414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).