3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide

C19H22N4O2S2 — CID 2346923

IUPAC3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2Cc2ccccc2)c1
InChIInChI=1S/C19H22N4O2S2/c1-3-22(4-2)27(24,25)17-12-8-11-16(13-17)18-20-21-19(26)23(18)14-15-9-6-5-7-10-15/h5-13H,3-4,14H2,1-2H3,(H,21,26)
InChIKeyWMPUWDFLFMCTAB-UHFFFAOYSA-N
MW402.55 g/mol
LogP3.69
Rot. Bonds7

About 3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide

3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide (PubChem CID 2346923) has the molecular formula C19H22N4O2S2 and a molecular weight of 402.55 g/mol. Its IUPAC name is 3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide
PubChem CID2346923
Molecular FormulaC19H22N4O2S2
Molecular Weight402.55 g/mol
Exact Mass402.12
IUPAC Name3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2Cc2ccccc2)c1
InChIInChI=1S/C19H22N4O2S2/c1-3-22(4-2)27(24,25)17-12-8-11-16(13-17)18-20-21-19(26)23(18)14-15-9-6-5-7-10-15/h5-13H,3-4,14H2,1-2H3,(H,21,26)
InChIKeyWMPUWDFLFMCTAB-UHFFFAOYSA-N
XLogP3.69
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 53.69
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

2,4-Dihydro-4-(2-methylpropyl)-5-(3-(4-morpholinylsulfonyl)phenyl)-3H-1,2,4-triazole-3-thione
CID 2375957
4-ethyl-5-[3-(pyrrolidin-1-ylsulfonyl)phenyl]-4H-1,2,4-triazole-3-thiol
CID 2120348
N,N-diethyl-3-[4-(prop-2-en-1-yl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]benzene-1-sulfonamide
CID 2453561
4-(butan-2-yl)-5-[3-(morpholine-4-sulfonyl)phenyl]-4H-1,2,4-triazole-3-thiol
CID 3559618
N-[1-(4-ethyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide
CID 3840560
3-(4-(sec-Butyl)-5-mercapto-4H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide
CID 3863897
3-[4-[(E)-(4-bromophenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 6903271
2-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-benzylbenzenesulfonamide
CID 155548106
N-benzyl-2-[4-[(E)-benzylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide
CID 155552151
N,N-diethyl-3-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)benzene-1-sulfonamide
CID 2369686
3-[4-(2,2-dimethoxyethyl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]-N,N-dimethylbenzene-1-sulfonamide
CID 2356946
4-cyclopentyl-5-[3-(morpholine-4-sulfonyl)phenyl]-4H-1,2,4-triazole-3-thiol
CID 2363246

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide (CID 2346923) is 3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2Cc2ccccc2)c1.
What is the InChIKey of 3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide?
The InChIKey is WMPUWDFLFMCTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S2/c1-3-22(4-2)27(24,25)17-12-8-11-16(13-17)18-20-21-19(26)23(18)14-15-9-6-5-7-10-15/h5-13H,3-4,14H2,1-2H3,(H,21,26).
What are the key properties of 3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide?
3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide has a molecular weight of 402.55 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 2346923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).