4-[4-(4-fluorophenyl)sulfonylphenyl]-1H-1,2,4-triazole-5-thione

C14H10FN3O2S2 — CID 139507439

IUPAC4-[4-(4-fluorophenyl)sulfonylphenyl]-1H-1,2,4-triazole-5-thione
SMILESO=S(=O)(c1ccc(F)cc1)c1ccc(-n2cn[nH]c2=S)cc1
InChIInChI=1S/C14H10FN3O2S2/c15-10-1-5-12(6-2-10)22(19,20)13-7-3-11(4-8-13)18-9-16-17-14(18)21/h1-9H,(H,17,21)
InChIKeyNNVYFJPBPAXOSL-UHFFFAOYSA-N
MW335.39 g/mol
LogP2.90
Rot. Bonds3

About 4-[4-(4-fluorophenyl)sulfonylphenyl]-1H-1,2,4-triazole-5-thione

4-[4-(4-fluorophenyl)sulfonylphenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 139507439) has the molecular formula C14H10FN3O2S2 and a molecular weight of 335.39 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)sulfonylphenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)sulfonylphenyl]-1H-1,2,4-triazole-5-thione
PubChem CID139507439
Molecular FormulaC14H10FN3O2S2
Molecular Weight335.39 g/mol
Exact Mass335.02
IUPAC Name4-[4-(4-fluorophenyl)sulfonylphenyl]-1H-1,2,4-triazole-5-thione
SMILESO=S(=O)(c1ccc(F)cc1)c1ccc(-n2cn[nH]c2=S)cc1
InChIInChI=1S/C14H10FN3O2S2/c15-10-1-5-12(6-2-10)22(19,20)13-7-3-11(4-8-13)18-9-16-17-14(18)21/h1-9H,(H,17,21)
InChIKeyNNVYFJPBPAXOSL-UHFFFAOYSA-N
XLogP2.90
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-(4-fluorophenyl)sulfonylphenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[4-(4-fluorophenyl)sulfonylphenyl]-1H-1,2,4-triazole-5-thione (CID 139507439) is 4-[4-(4-fluorophenyl)sulfonylphenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[4-(4-fluorophenyl)sulfonylphenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[4-(4-fluorophenyl)sulfonylphenyl]-1H-1,2,4-triazole-5-thione is O=S(=O)(c1ccc(F)cc1)c1ccc(-n2cn[nH]c2=S)cc1.
What is the InChIKey of 4-[4-(4-fluorophenyl)sulfonylphenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is NNVYFJPBPAXOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O2S2/c15-10-1-5-12(6-2-10)22(19,20)13-7-3-11(4-8-13)18-9-16-17-14(18)21/h1-9H,(H,17,21).
What are the key properties of 4-[4-(4-fluorophenyl)sulfonylphenyl]-1H-1,2,4-triazole-5-thione?
4-[4-(4-fluorophenyl)sulfonylphenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 335.39 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)sulfonylphenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 139507439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).