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

C14H11N3OS — CID 62898416

IUPAC4-(2-phenylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESO=c1[nH][nH]c(=S)n1-c1ccccc1-c1ccccc1
InChIInChI=1S/C14H11N3OS/c18-13-15-16-14(19)17(13)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,(H,15,18)(H,16,19)
InChIKeyQXLHECHKCPMZKY-UHFFFAOYSA-N
MW269.33 g/mol
LogP2.89
Rot. Bonds2

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

4-(2-phenylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (PubChem CID 62898416) has the molecular formula C14H11N3OS and a molecular weight of 269.33 g/mol. Its IUPAC name is 4-(2-phenylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-(2-phenylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
PubChem CID62898416
Molecular FormulaC14H11N3OS
Molecular Weight269.33 g/mol
Exact Mass269.06
IUPAC Name4-(2-phenylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESO=c1[nH][nH]c(=S)n1-c1ccccc1-c1ccccc1
InChIInChI=1S/C14H11N3OS/c18-13-15-16-14(19)17(13)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,(H,15,18)(H,16,19)
InChIKeyQXLHECHKCPMZKY-UHFFFAOYSA-N
XLogP2.89
TPSA53.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 52.89
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-(2-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62897476
4-(2-iodophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62896354
4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 2736604
4-naphthalen-1-yl-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 25196382
4-(2-phenylphenyl)-1,2,4-triazole-3,5-dione
CID 125269943
4-(2,6-dibromophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 107603632
1-(2-phenylphenyl)imidazolidine-2,4,5-trione
CID 43153855
1-phenylimidazo[1,2-a]quinoline-4,5-dione
CID 162734807
1-[2,4-diamino-5-[2-oxo-3-(2-phenylphenyl)benzimidazol-1-yl]phenyl]-3-(2-phenylphenyl)benzimidazol-2-one
CID 129187596
4-amino-5-(2-phenylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327164
5-sulfanylidene-4-(2,3,5-trifluorophenyl)-1,2,4-triazolidin-3-one
CID 62896332
4-(2-phenylcyclopropyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62898212

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The IUPAC name of 4-(2-phenylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (CID 62898416) is 4-(2-phenylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-(2-phenylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-(2-phenylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is O=c1[nH][nH]c(=S)n1-c1ccccc1-c1ccccc1.
What is the InChIKey of 4-(2-phenylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The InChIKey is QXLHECHKCPMZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3OS/c18-13-15-16-14(19)17(13)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,(H,15,18)(H,16,19).
What are the key properties of 4-(2-phenylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
4-(2-phenylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one has a molecular weight of 269.33 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is sourced from PubChem (CID 62898416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).