N,N-diethyl-3-[4-methyl-5-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazol-3-yl]benzenesulfonamide

C23H30N4O2S2 — CID 60529429

IUPACN,N-diethyl-3-[4-methyl-5-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SC(C)CCc3ccccc3)n2C)c1
InChIInChI=1S/C23H30N4O2S2/c1-5-27(6-2)31(28,29)21-14-10-13-20(17-21)22-24-25-23(26(22)4)30-18(3)15-16-19-11-8-7-9-12-19/h7-14,17-18H,5-6,15-16H2,1-4H3
InChIKeySCHZTXVTKHNUBI-UHFFFAOYSA-N
MW458.65 g/mol
LogP4.63
Rot. Bonds10

About N,N-diethyl-3-[4-methyl-5-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazol-3-yl]benzenesulfonamide

N,N-diethyl-3-[4-methyl-5-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazol-3-yl]benzenesulfonamide (PubChem CID 60529429) has the molecular formula C23H30N4O2S2 and a molecular weight of 458.65 g/mol. Its IUPAC name is N,N-diethyl-3-[4-methyl-5-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-[4-methyl-5-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazol-3-yl]benzenesulfonamide
PubChem CID60529429
Molecular FormulaC23H30N4O2S2
Molecular Weight458.65 g/mol
Exact Mass458.18
IUPAC NameN,N-diethyl-3-[4-methyl-5-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SC(C)CCc3ccccc3)n2C)c1
InChIInChI=1S/C23H30N4O2S2/c1-5-27(6-2)31(28,29)21-14-10-13-20(17-21)22-24-25-23(26(22)4)30-18(3)15-16-19-11-8-7-9-12-19/h7-14,17-18H,5-6,15-16H2,1-4H3
InChIKeySCHZTXVTKHNUBI-UHFFFAOYSA-N
XLogP4.63
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.65
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[3-(diethylsulfamoyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 2087326
N,N-diethyl-3-[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 112785137
N,N-diethyl-3-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]benzenesulfonamide
CID 2082373
(2S)-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2413969
4-[[5-[3-(diethylsulfamoyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide
CID 135358053
3-[4-amino-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 2547196
3-[5-[(1R)-1-cyanoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 7650150
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 2080842
3-(4-amino-5-propylsulfanyl-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide
CID 24604083
N,N-diethyl-3-[5-(2-phenylethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 8661948
3-[4-amino-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 24570485
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
CID 4850090

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[4-methyl-5-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazol-3-yl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-3-[4-methyl-5-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazol-3-yl]benzenesulfonamide (CID 60529429) is N,N-diethyl-3-[4-methyl-5-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazol-3-yl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-[4-methyl-5-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazol-3-yl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-[4-methyl-5-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazol-3-yl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SC(C)CCc3ccccc3)n2C)c1.
What is the InChIKey of N,N-diethyl-3-[4-methyl-5-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazol-3-yl]benzenesulfonamide?
The InChIKey is SCHZTXVTKHNUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2S2/c1-5-27(6-2)31(28,29)21-14-10-13-20(17-21)22-24-25-23(26(22)4)30-18(3)15-16-19-11-8-7-9-12-19/h7-14,17-18H,5-6,15-16H2,1-4H3.
What are the key properties of N,N-diethyl-3-[4-methyl-5-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazol-3-yl]benzenesulfonamide?
N,N-diethyl-3-[4-methyl-5-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazol-3-yl]benzenesulfonamide has a molecular weight of 458.65 g/mol, XLogP of 4.63, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[4-methyl-5-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 60529429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).