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

C9H7BrFN3OS — CID 107594143

IUPAC4-(5-bromo-4-fluoro-2-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCc1cc(F)c(Br)cc1-n1c(=O)[nH][nH]c1=S
InChIInChI=1S/C9H7BrFN3OS/c1-4-2-6(11)5(10)3-7(4)14-8(15)12-13-9(14)16/h2-3H,1H3,(H,12,15)(H,13,16)
InChIKeyAKTWLOBPFKGEDK-UHFFFAOYSA-N
MW304.14 g/mol
LogP2.43
Rot. Bonds1

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

4-(5-bromo-4-fluoro-2-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (PubChem CID 107594143) has the molecular formula C9H7BrFN3OS and a molecular weight of 304.14 g/mol. Its IUPAC name is 4-(5-bromo-4-fluoro-2-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-(5-bromo-4-fluoro-2-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
PubChem CID107594143
Molecular FormulaC9H7BrFN3OS
Molecular Weight304.14 g/mol
Exact Mass302.95
IUPAC Name4-(5-bromo-4-fluoro-2-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCc1cc(F)c(Br)cc1-n1c(=O)[nH][nH]c1=S
InChIInChI=1S/C9H7BrFN3OS/c1-4-2-6(11)5(10)3-7(4)14-8(15)12-13-9(14)16/h2-3H,1H3,(H,12,15)(H,13,16)
InChIKeyAKTWLOBPFKGEDK-UHFFFAOYSA-N
XLogP2.43
TPSA53.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.14
LogP ≤ 52.43
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-(5-bromo-4-fluoro-2-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The IUPAC name of 4-(5-bromo-4-fluoro-2-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (CID 107594143) is 4-(5-bromo-4-fluoro-2-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-(5-bromo-4-fluoro-2-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-(5-bromo-4-fluoro-2-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is Cc1cc(F)c(Br)cc1-n1c(=O)[nH][nH]c1=S.
What is the InChIKey of 4-(5-bromo-4-fluoro-2-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The InChIKey is AKTWLOBPFKGEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFN3OS/c1-4-2-6(11)5(10)3-7(4)14-8(15)12-13-9(14)16/h2-3H,1H3,(H,12,15)(H,13,16).
What are the key properties of 4-(5-bromo-4-fluoro-2-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
4-(5-bromo-4-fluoro-2-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one has a molecular weight of 304.14 g/mol, XLogP of 2.43, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-4-fluoro-2-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is sourced from PubChem (CID 107594143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).