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

C22H25N5O2S2 — CID 3000155

IUPAC3-[4-benzyl-5-(1-cyanoethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SC(C)C#N)n2Cc2ccccc2)c1
InChIInChI=1S/C22H25N5O2S2/c1-4-26(5-2)31(28,29)20-13-9-12-19(14-20)21-24-25-22(30-17(3)15-23)27(21)16-18-10-7-6-8-11-18/h6-14,17H,4-5,16H2,1-3H3
InChIKeySCSUAFQDIXAZKE-UHFFFAOYSA-N
MW455.61 g/mol
LogP4.03
Rot. Bonds9

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

3-[4-benzyl-5-(1-cyanoethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide (PubChem CID 3000155) has the molecular formula C22H25N5O2S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is 3-[4-benzyl-5-(1-cyanoethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-benzyl-5-(1-cyanoethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
PubChem CID3000155
Molecular FormulaC22H25N5O2S2
Molecular Weight455.61 g/mol
Exact Mass455.14
IUPAC Name3-[4-benzyl-5-(1-cyanoethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SC(C)C#N)n2Cc2ccccc2)c1
InChIInChI=1S/C22H25N5O2S2/c1-4-26(5-2)31(28,29)20-13-9-12-19(14-20)21-24-25-22(30-17(3)15-23)27(21)16-18-10-7-6-8-11-18/h6-14,17H,4-5,16H2,1-3H3
InChIKeySCSUAFQDIXAZKE-UHFFFAOYSA-N
XLogP4.03
TPSA91.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
(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
4-[4-(5-Isopropylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-yl)-benzenesulfonyl]-morpholine
CID 1168070

Frequently Asked Questions

What is the IUPAC name of 3-[4-benzyl-5-(1-cyanoethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-[4-benzyl-5-(1-cyanoethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide (CID 3000155) is 3-[4-benzyl-5-(1-cyanoethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-[4-benzyl-5-(1-cyanoethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-[4-benzyl-5-(1-cyanoethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SC(C)C#N)n2Cc2ccccc2)c1.
What is the InChIKey of 3-[4-benzyl-5-(1-cyanoethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
The InChIKey is SCSUAFQDIXAZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S2/c1-4-26(5-2)31(28,29)20-13-9-12-19(14-20)21-24-25-22(30-17(3)15-23)27(21)16-18-10-7-6-8-11-18/h6-14,17H,4-5,16H2,1-3H3.
What are the key properties of 3-[4-benzyl-5-(1-cyanoethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
3-[4-benzyl-5-(1-cyanoethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide has a molecular weight of 455.61 g/mol, XLogP of 4.03, 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-(1-cyanoethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 3000155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).