(4-benzoylsulfanylpyrazol-1-yl)thallium

C10H7N2OSTl — CID 142536006

IUPAC(4-benzoylsulfanylpyrazol-1-yl)thallium
SMILESO=C(Sc1cnn([Tl])c1)c1ccccc1
InChIInChI=1S/C10H7N2OS.Tl/c13-10(8-4-2-1-3-5-8)14-9-6-11-12-7-9;/h1-7H;/q-1;+1
InChIKeyPUOCSZKREIGUSS-UHFFFAOYSA-N
MW407.63 g/mol
LogP1.75
Rot. Bonds2

About (4-benzoylsulfanylpyrazol-1-yl)thallium

(4-benzoylsulfanylpyrazol-1-yl)thallium (PubChem CID 142536006) has the molecular formula C10H7N2OSTl and a molecular weight of 407.63 g/mol. Its IUPAC name is (4-benzoylsulfanylpyrazol-1-yl)thallium.

Molecular Properties

Compound Name(4-benzoylsulfanylpyrazol-1-yl)thallium
PubChem CID142536006
Molecular FormulaC10H7N2OSTl
Molecular Weight407.63 g/mol
Exact Mass408.00
IUPAC Name(4-benzoylsulfanylpyrazol-1-yl)thallium
SMILESO=C(Sc1cnn([Tl])c1)c1ccccc1
InChIInChI=1S/C10H7N2OS.Tl/c13-10(8-4-2-1-3-5-8)14-9-6-11-12-7-9;/h1-7H;/q-1;+1
InChIKeyPUOCSZKREIGUSS-UHFFFAOYSA-N
XLogP1.75
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.63
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-benzoylsulfanylpyrazol-1-yl)thallium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-benzoylsulfanylpyrazol-1-yl)thallium?
The IUPAC name of (4-benzoylsulfanylpyrazol-1-yl)thallium (CID 142536006) is (4-benzoylsulfanylpyrazol-1-yl)thallium.
What is the SMILES notation for (4-benzoylsulfanylpyrazol-1-yl)thallium?
The canonical SMILES for (4-benzoylsulfanylpyrazol-1-yl)thallium is O=C(Sc1cnn([Tl])c1)c1ccccc1.
What is the InChIKey of (4-benzoylsulfanylpyrazol-1-yl)thallium?
The InChIKey is PUOCSZKREIGUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N2OS.Tl/c13-10(8-4-2-1-3-5-8)14-9-6-11-12-7-9;/h1-7H;/q-1;+1.
What are the key properties of (4-benzoylsulfanylpyrazol-1-yl)thallium?
(4-benzoylsulfanylpyrazol-1-yl)thallium has a molecular weight of 407.63 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoylsulfanylpyrazol-1-yl)thallium is sourced from PubChem (CID 142536006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).