3-[4-benzyl-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide

C21H23N5O2S2 — CID 2547683

IUPAC3-[4-benzyl-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC#N)n2Cc2ccccc2)c1
InChIInChI=1S/C21H23N5O2S2/c1-3-25(4-2)30(27,28)19-12-8-11-18(15-19)20-23-24-21(29-14-13-22)26(20)16-17-9-6-5-7-10-17/h5-12,15H,3-4,14,16H2,1-2H3
InChIKeyOIGCZVKIMAQHMO-UHFFFAOYSA-N
MW441.58 g/mol
LogP3.64
Rot. Bonds9

About 3-[4-benzyl-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide

3-[4-benzyl-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide (PubChem CID 2547683) has the molecular formula C21H23N5O2S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 3-[4-benzyl-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-benzyl-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
PubChem CID2547683
Molecular FormulaC21H23N5O2S2
Molecular Weight441.58 g/mol
Exact Mass441.13
IUPAC Name3-[4-benzyl-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC#N)n2Cc2ccccc2)c1
InChIInChI=1S/C21H23N5O2S2/c1-3-25(4-2)30(27,28)19-12-8-11-18(15-19)20-23-24-21(29-14-13-22)26(20)16-17-9-6-5-7-10-17/h5-12,15H,3-4,14,16H2,1-2H3
InChIKeyOIGCZVKIMAQHMO-UHFFFAOYSA-N
XLogP3.64
TPSA91.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[4-benzyl-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-{4-Methyl-5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-propan-2-one
CID 1174612
4-[4-(4-Methyl-5-methylsulfanyl-4H-[1,2,4]triazol-3-yl)-benzenesulfonyl]-morpholine
CID 1168066
4-(4-Allyl-5-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-benzonitrile
CID 3705659
2-{5-[4-(Azepane-1-sulfonyl)-phenyl]-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl}-1-pyrrolidin-1-yl-ethanone
CID 647318
4H-1,2,4-Triazole, 3-(ethylsulfonyl)-4-methyl-5-phenyl-
CID 3087994
4-Methyl-3-methylsulfanyl-5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazole
CID 649221
2-{4-Ethyl-5-[4-(4-methyl-piperazine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-1-piperidin-1-yl-ethanone
CID 650593
(4-Benzyl-5-m-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetonitrile
CID 651828
N-[4-(5-Cyanomethylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-yl)-phenyl]-4-methyl-benzenesulfonamide
CID 653981
3-Ethylsulfanyl-4-methyl-5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazole
CID 654172
methyl3-phenyl-1-(phenylsulfonyl)-1H-1,2,4-triazol-5-ylsulfide
CID 828572
4-[4-(5-Ethylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-yl)-benzenesulfonyl]-morpholine
CID 1168068

Frequently Asked Questions

What is the IUPAC name of 3-[4-benzyl-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-[4-benzyl-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide (CID 2547683) is 3-[4-benzyl-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-[4-benzyl-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-[4-benzyl-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC#N)n2Cc2ccccc2)c1.
What is the InChIKey of 3-[4-benzyl-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
The InChIKey is OIGCZVKIMAQHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S2/c1-3-25(4-2)30(27,28)19-12-8-11-18(15-19)20-23-24-21(29-14-13-22)26(20)16-17-9-6-5-7-10-17/h5-12,15H,3-4,14,16H2,1-2H3.
What are the key properties of 3-[4-benzyl-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
3-[4-benzyl-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide has a molecular weight of 441.58 g/mol, XLogP of 3.64, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-benzyl-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 2547683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).