3-[4-amino-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide

C20H25N5O2S2 — CID 2547196

IUPAC3-[4-amino-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3ccc(C)cc3)n2N)c1
InChIInChI=1S/C20H25N5O2S2/c1-4-24(5-2)29(26,27)18-8-6-7-17(13-18)19-22-23-20(25(19)21)28-14-16-11-9-15(3)10-12-16/h6-13H,4-5,14,21H2,1-3H3
InChIKeyDPZYFHVWGCHRGP-UHFFFAOYSA-N
MW431.59 g/mol
LogP3.29
Rot. Bonds8

About 3-[4-amino-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide

3-[4-amino-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide (PubChem CID 2547196) has the molecular formula C20H25N5O2S2 and a molecular weight of 431.59 g/mol. Its IUPAC name is 3-[4-amino-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-amino-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
PubChem CID2547196
Molecular FormulaC20H25N5O2S2
Molecular Weight431.59 g/mol
Exact Mass431.14
IUPAC Name3-[4-amino-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3ccc(C)cc3)n2N)c1
InChIInChI=1S/C20H25N5O2S2/c1-4-24(5-2)29(26,27)18-8-6-7-17(13-18)19-22-23-20(25(19)21)28-14-16-11-9-15(3)10-12-16/h6-13H,4-5,14,21H2,1-3H3
InChIKeyDPZYFHVWGCHRGP-UHFFFAOYSA-N
XLogP3.29
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.59
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-amino-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 24570485
3-(4-amino-5-propylsulfanyl-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide
CID 24604083
3-[4-amino-5-(2-cyanoethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 33278982
3-[4-amino-5-[3-(dimethylsulfamoyl)propylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 56506971
2-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 2390127
3-[4-amino-5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 4555084
3-[4-amino-5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 2390976
3-[4-amino-5-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 60558976
3-[(4-methoxyphenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine
CID 936376
4-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 937474
3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide
CID 78763342
4-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 27349523

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-[4-amino-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide (CID 2547196) is 3-[4-amino-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-[4-amino-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-[4-amino-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3ccc(C)cc3)n2N)c1.
What is the InChIKey of 3-[4-amino-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
The InChIKey is DPZYFHVWGCHRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2S2/c1-4-24(5-2)29(26,27)18-8-6-7-17(13-18)19-22-23-20(25(19)21)28-14-16-11-9-15(3)10-12-16/h6-13H,4-5,14,21H2,1-3H3.
What are the key properties of 3-[4-amino-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
3-[4-amino-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide has a molecular weight of 431.59 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 2547196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).