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

C16H15FN4O2S2 — CID 2357219

IUPAC3-[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C16H15FN4O2S2/c1-20(2)25(22,23)14-5-3-4-11(10-14)15-18-19-16(24)21(15)13-8-6-12(17)7-9-13/h3-10H,1-2H3,(H,19,24)
InChIKeyWZTDLWJUGHDBMQ-UHFFFAOYSA-N
MW378.45 g/mol
LogP2.99
Rot. Bonds4

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

3-[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 2357219) has the molecular formula C16H15FN4O2S2 and a molecular weight of 378.45 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID2357219
Molecular FormulaC16H15FN4O2S2
Molecular Weight378.45 g/mol
Exact Mass378.06
IUPAC Name3-[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C16H15FN4O2S2/c1-20(2)25(22,23)14-5-3-4-11(10-14)15-18-19-16(24)21(15)13-8-6-12(17)7-9-13/h3-10H,1-2H3,(H,19,24)
InChIKeyWZTDLWJUGHDBMQ-UHFFFAOYSA-N
XLogP2.99
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-phenyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)phenyl]methanesulfonamide
CID 2231273
3-(4-benzyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-N,N-diethylbenzene-1-sulfonamide
CID 2346923
5-[2-methyl-5-(morpholine-4-sulfonyl)phenyl]-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 2363782
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-[3-(morpholine-4-sulfonyl)phenyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazole-3-thiol
CID 2346378
4-methyl-N-phenyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 1124620
3-[1-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(4-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 3468041

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide (CID 2357219) is 3-[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2-c2ccc(F)cc2)c1.
What is the InChIKey of 3-[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is WZTDLWJUGHDBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O2S2/c1-20(2)25(22,23)14-5-3-4-11(10-14)15-18-19-16(24)21(15)13-8-6-12(17)7-9-13/h3-10H,1-2H3,(H,19,24).
What are the key properties of 3-[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
3-[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 378.45 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 2357219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).