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

C14H10F2N4O2S2 — CID 42537437

IUPAC4-[3-(2,3-difluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2c(-c3cccc(F)c3F)n[nH]c2=S)cc1
InChIInChI=1S/C14H10F2N4O2S2/c15-11-3-1-2-10(12(11)16)13-18-19-14(23)20(13)8-4-6-9(7-5-8)24(17,21)22/h1-7H,(H,19,23)(H2,17,21,22)
InChIKeyIUUVSXWWZFARBC-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.52
Rot. Bonds3

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

4-[3-(2,3-difluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide (PubChem CID 42537437) has the molecular formula C14H10F2N4O2S2 and a molecular weight of 368.39 g/mol. Its IUPAC name is 4-[3-(2,3-difluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(2,3-difluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide
PubChem CID42537437
Molecular FormulaC14H10F2N4O2S2
Molecular Weight368.39 g/mol
Exact Mass368.02
IUPAC Name4-[3-(2,3-difluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2c(-c3cccc(F)c3F)n[nH]c2=S)cc1
InChIInChI=1S/C14H10F2N4O2S2/c15-11-3-1-2-10(12(11)16)13-18-19-14(23)20(13)8-4-6-9(7-5-8)24(17,21)22/h1-7H,(H,19,23)(H2,17,21,22)
InChIKeyIUUVSXWWZFARBC-UHFFFAOYSA-N
XLogP2.52
TPSA93.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(3-fluorophenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 670483
N-[4-(4-phenyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)phenyl]methanesulfonamide
CID 2231273
4-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzenesulfonamide
CID 76310835
4-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide
CID 76314453
4-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide
CID 76318042
4-[4-(4-sulfamoylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide
CID 76325374
4-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide
CID 76325378
4-[3-(4-bromophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide
CID 76336200
5-(4-fluorophenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 1237103
5-(2-fluorophenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 683239
4-(4-fluorophenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol
CID 891667
4-{4-[(difluoromethyl)sulfanyl]phenyl}-5-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol
CID 16227999

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,3-difluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(2,3-difluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide (CID 42537437) is 4-[3-(2,3-difluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(2,3-difluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(2,3-difluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2c(-c3cccc(F)c3F)n[nH]c2=S)cc1.
What is the InChIKey of 4-[3-(2,3-difluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide?
The InChIKey is IUUVSXWWZFARBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N4O2S2/c15-11-3-1-2-10(12(11)16)13-18-19-14(23)20(13)8-4-6-9(7-5-8)24(17,21)22/h1-7H,(H,19,23)(H2,17,21,22).
What are the key properties of 4-[3-(2,3-difluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide?
4-[3-(2,3-difluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide has a molecular weight of 368.39 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,3-difluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 42537437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).