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

C16H15ClN4O2S2 — CID 6502088

IUPAC4-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2n[nH]c(=S)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H15ClN4O2S2/c1-20(2)25(22,23)14-9-3-11(4-10-14)15-18-19-16(24)21(15)13-7-5-12(17)6-8-13/h3-10H,1-2H3,(H,19,24)
InChIKeyYFMAMUHTMBSAPS-UHFFFAOYSA-N
MW394.91 g/mol
LogP3.50
Rot. Bonds4

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

4-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 6502088) has the molecular formula C16H15ClN4O2S2 and a molecular weight of 394.91 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID6502088
Molecular FormulaC16H15ClN4O2S2
Molecular Weight394.91 g/mol
Exact Mass394.03
IUPAC Name4-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2n[nH]c(=S)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H15ClN4O2S2/c1-20(2)25(22,23)14-9-3-11(4-10-14)15-18-19-16(24)21(15)13-7-5-12(17)6-8-13/h3-10H,1-2H3,(H,19,24)
InChIKeyYFMAMUHTMBSAPS-UHFFFAOYSA-N
XLogP3.50
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 53.50
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

4-[1-(4-Chlorophenyl)-4,5-dihydro-1H-imidazol-2-YL]benzenesulfonamide
CID 145954185
(3-Chlorophenyl)[(4-methylphenyl)sulfonyl][(4-phenyl-5-sulfanyl(1,2,4-triazol-3-yl))methyl]amine
CID 1156694
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-(2-chlorophenyl)-5-[3-(morpholine-4-sulfonyl)phenyl]-4H-1,2,4-triazole-3-thiol
CID 2383093
4-methyl-N-phenyl-N-[(4-phenyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 1124620
4-amino-2-chloro-5-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide
CID 171358721
N,N-Diethyl-3-(5-mercapto-4-phenyl-4H-[1,2,4]triazol-3-yl)-benzenesulfonamide
CID 2330614
4-phenyl-5-[3-(pyrrolidine-1-sulfonyl)phenyl]-4H-1,2,4-triazole-3-thiol
CID 2342030

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide (CID 6502088) is 4-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(-c2n[nH]c(=S)n2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is YFMAMUHTMBSAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O2S2/c1-20(2)25(22,23)14-9-3-11(4-10-14)15-18-19-16(24)21(15)13-7-5-12(17)6-8-13/h3-10H,1-2H3,(H,19,24).
What are the key properties of 4-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
4-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 394.91 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 6502088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).