N-[4-[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide

C20H15FN4O2S2 — CID 18524127

IUPACN-[4-[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-c2n[nH]c(=S)n2-c2ccc(F)cc2)cc1)c1ccccc1
InChIInChI=1S/C20H15FN4O2S2/c21-15-8-12-17(13-9-15)25-19(22-23-20(25)28)14-6-10-16(11-7-14)24-29(26,27)18-4-2-1-3-5-18/h1-13,24H,(H,23,28)
InChIKeyLGABOODVDDURPY-UHFFFAOYSA-N
MW426.50 g/mol
LogP4.54
Rot. Bonds5

About N-[4-[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide

N-[4-[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide (PubChem CID 18524127) has the molecular formula C20H15FN4O2S2 and a molecular weight of 426.50 g/mol. Its IUPAC name is N-[4-[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
PubChem CID18524127
Molecular FormulaC20H15FN4O2S2
Molecular Weight426.50 g/mol
Exact Mass426.06
IUPAC NameN-[4-[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-c2n[nH]c(=S)n2-c2ccc(F)cc2)cc1)c1ccccc1
InChIInChI=1S/C20H15FN4O2S2/c21-15-8-12-17(13-9-15)25-19(22-23-20(25)28)14-6-10-16(11-7-14)24-29(26,27)18-4-2-1-3-5-18/h1-13,24H,(H,23,28)
InChIKeyLGABOODVDDURPY-UHFFFAOYSA-N
XLogP4.54
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 54.54
H-Bond Donors ≤ 52
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 N-[4-[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The IUPAC name of N-[4-[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide (CID 18524127) is N-[4-[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[4-[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[4-[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(-c2n[nH]c(=S)n2-c2ccc(F)cc2)cc1)c1ccccc1.
What is the InChIKey of N-[4-[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The InChIKey is LGABOODVDDURPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O2S2/c21-15-8-12-17(13-9-15)25-19(22-23-20(25)28)14-6-10-16(11-7-14)24-29(26,27)18-4-2-1-3-5-18/h1-13,24H,(H,23,28).
What are the key properties of N-[4-[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
N-[4-[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide has a molecular weight of 426.50 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 18524127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).