1,2,4-triphenyl-5-sulfanylidenepyrazolidin-3-one

C21H16N2OS — CID 3031315

IUPAC1,2,4-triphenyl-5-sulfanylidenepyrazolidin-3-one
SMILESO=C1C(c2ccccc2)C(=S)N(c2ccccc2)N1c1ccccc1
InChIInChI=1S/C21H16N2OS/c24-20-19(16-10-4-1-5-11-16)21(25)23(18-14-8-3-9-15-18)22(20)17-12-6-2-7-13-17/h1-15,19H
InChIKeySLNOAWRKBYWQKX-UHFFFAOYSA-N
MW344.44 g/mol
LogP4.57
Rot. Bonds3

About 1,2,4-triphenyl-5-sulfanylidenepyrazolidin-3-one

1,2,4-triphenyl-5-sulfanylidenepyrazolidin-3-one (PubChem CID 3031315) has the molecular formula C21H16N2OS and a molecular weight of 344.44 g/mol. Its IUPAC name is 1,2,4-triphenyl-5-sulfanylidenepyrazolidin-3-one.

Molecular Properties

Compound Name1,2,4-triphenyl-5-sulfanylidenepyrazolidin-3-one
PubChem CID3031315
Molecular FormulaC21H16N2OS
Molecular Weight344.44 g/mol
Exact Mass344.10
IUPAC Name1,2,4-triphenyl-5-sulfanylidenepyrazolidin-3-one
SMILESO=C1C(c2ccccc2)C(=S)N(c2ccccc2)N1c1ccccc1
InChIInChI=1S/C21H16N2OS/c24-20-19(16-10-4-1-5-11-16)21(25)23(18-14-8-3-9-15-18)22(20)17-12-6-2-7-13-17/h1-15,19H
InChIKeySLNOAWRKBYWQKX-UHFFFAOYSA-N
XLogP4.57
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,2,4-triphenyl-5-sulfanylidenepyrazolidin-3-one?
The IUPAC name of 1,2,4-triphenyl-5-sulfanylidenepyrazolidin-3-one (CID 3031315) is 1,2,4-triphenyl-5-sulfanylidenepyrazolidin-3-one.
What is the SMILES notation for 1,2,4-triphenyl-5-sulfanylidenepyrazolidin-3-one?
The canonical SMILES for 1,2,4-triphenyl-5-sulfanylidenepyrazolidin-3-one is O=C1C(c2ccccc2)C(=S)N(c2ccccc2)N1c1ccccc1.
What is the InChIKey of 1,2,4-triphenyl-5-sulfanylidenepyrazolidin-3-one?
The InChIKey is SLNOAWRKBYWQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2OS/c24-20-19(16-10-4-1-5-11-16)21(25)23(18-14-8-3-9-15-18)22(20)17-12-6-2-7-13-17/h1-15,19H.
What are the key properties of 1,2,4-triphenyl-5-sulfanylidenepyrazolidin-3-one?
1,2,4-triphenyl-5-sulfanylidenepyrazolidin-3-one has a molecular weight of 344.44 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-triphenyl-5-sulfanylidenepyrazolidin-3-one is sourced from PubChem (CID 3031315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).