3-[4-(benzenesulfonyl)phenyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione

C20H14FN3O2S2 — CID 56961619

IUPAC3-[4-(benzenesulfonyl)phenyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESO=S(=O)(c1ccccc1)c1ccc(-c2n[nH]c(=S)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C20H14FN3O2S2/c21-15-8-10-16(11-9-15)24-19(22-23-20(24)27)14-6-12-18(13-7-14)28(25,26)17-4-2-1-3-5-17/h1-13H,(H,23,27)
InChIKeyKZMQRIYDILPGSJ-UHFFFAOYSA-N
MW411.48 g/mol
LogP4.57
Rot. Bonds4

About 3-[4-(benzenesulfonyl)phenyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione

3-[4-(benzenesulfonyl)phenyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 56961619) has the molecular formula C20H14FN3O2S2 and a molecular weight of 411.48 g/mol. Its IUPAC name is 3-[4-(benzenesulfonyl)phenyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[4-(benzenesulfonyl)phenyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID56961619
Molecular FormulaC20H14FN3O2S2
Molecular Weight411.48 g/mol
Exact Mass411.05
IUPAC Name3-[4-(benzenesulfonyl)phenyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESO=S(=O)(c1ccccc1)c1ccc(-c2n[nH]c(=S)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C20H14FN3O2S2/c21-15-8-10-16(11-9-15)24-19(22-23-20(24)27)14-6-12-18(13-7-14)28(25,26)17-4-2-1-3-5-17/h1-13H,(H,23,27)
InChIKeyKZMQRIYDILPGSJ-UHFFFAOYSA-N
XLogP4.57
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.57
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 3-[4-(benzenesulfonyl)phenyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[4-(benzenesulfonyl)phenyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione (CID 56961619) is 3-[4-(benzenesulfonyl)phenyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[4-(benzenesulfonyl)phenyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[4-(benzenesulfonyl)phenyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione is O=S(=O)(c1ccccc1)c1ccc(-c2n[nH]c(=S)n2-c2ccc(F)cc2)cc1.
What is the InChIKey of 3-[4-(benzenesulfonyl)phenyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is KZMQRIYDILPGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O2S2/c21-15-8-10-16(11-9-15)24-19(22-23-20(24)27)14-6-12-18(13-7-14)28(25,26)17-4-2-1-3-5-17/h1-13H,(H,23,27).
What are the key properties of 3-[4-(benzenesulfonyl)phenyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
3-[4-(benzenesulfonyl)phenyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 411.48 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzenesulfonyl)phenyl]-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 56961619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).