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

C18H20N4O2S2 — CID 2330614

IUPACN,N-diethyl-3-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2-c2ccccc2)c1
InChIInChI=1S/C18H20N4O2S2/c1-3-21(4-2)26(23,24)16-12-8-9-14(13-16)17-19-20-18(25)22(17)15-10-6-5-7-11-15/h5-13H,3-4H2,1-2H3,(H,20,25)
InChIKeyWPDFLIJDHVEPLA-UHFFFAOYSA-N
MW388.52 g/mol
LogP3.63
Rot. Bonds6

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

N,N-diethyl-3-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide (PubChem CID 2330614) has the molecular formula C18H20N4O2S2 and a molecular weight of 388.52 g/mol. Its IUPAC name is N,N-diethyl-3-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide
PubChem CID2330614
Molecular FormulaC18H20N4O2S2
Molecular Weight388.52 g/mol
Exact Mass388.10
IUPAC NameN,N-diethyl-3-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2-c2ccccc2)c1
InChIInChI=1S/C18H20N4O2S2/c1-3-21(4-2)26(23,24)16-12-8-9-14(13-16)17-19-20-18(25)22(17)15-10-6-5-7-11-15/h5-13H,3-4H2,1-2H3,(H,20,25)
InChIKeyWPDFLIJDHVEPLA-UHFFFAOYSA-N
XLogP3.63
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 53.63
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

3-[4-(diethylamino)phenyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 2454984
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
N,N-diethyl-3-[4-(prop-2-en-1-yl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]benzene-1-sulfonamide
CID 2453561
5-[4-(diethylamino)phenyl]-4-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 2463107
3-(4-(sec-Butyl)-5-mercapto-4H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide
CID 3863897
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

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide?
The IUPAC name of N,N-diethyl-3-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide (CID 2330614) is N,N-diethyl-3-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2-c2ccccc2)c1.
What is the InChIKey of N,N-diethyl-3-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide?
The InChIKey is WPDFLIJDHVEPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S2/c1-3-21(4-2)26(23,24)16-12-8-9-14(13-16)17-19-20-18(25)22(17)15-10-6-5-7-11-15/h5-13H,3-4H2,1-2H3,(H,20,25).
What are the key properties of N,N-diethyl-3-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide?
N,N-diethyl-3-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide has a molecular weight of 388.52 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 2330614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).