N-(1-benzyl-1,2,4-triazol-3-yl)-2,5-dimethylbenzenesulfonamide

C17H18N4O2S — CID 4775772

IUPACN-(1-benzyl-1,2,4-triazol-3-yl)-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)Nc2ncn(Cc3ccccc3)n2)c1
InChIInChI=1S/C17H18N4O2S/c1-13-8-9-14(2)16(10-13)24(22,23)20-17-18-12-21(19-17)11-15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,19,20)
InChIKeyNSIFFHBIOYPHPQ-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.74
Rot. Bonds5

About N-(1-benzyl-1,2,4-triazol-3-yl)-2,5-dimethylbenzenesulfonamide

N-(1-benzyl-1,2,4-triazol-3-yl)-2,5-dimethylbenzenesulfonamide (PubChem CID 4775772) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is N-(1-benzyl-1,2,4-triazol-3-yl)-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-benzyl-1,2,4-triazol-3-yl)-2,5-dimethylbenzenesulfonamide
PubChem CID4775772
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC NameN-(1-benzyl-1,2,4-triazol-3-yl)-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)Nc2ncn(Cc3ccccc3)n2)c1
InChIInChI=1S/C17H18N4O2S/c1-13-8-9-14(2)16(10-13)24(22,23)20-17-18-12-21(19-17)11-15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,19,20)
InChIKeyNSIFFHBIOYPHPQ-UHFFFAOYSA-N
XLogP2.74
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,5-dimethylbenzenesulfonamide
CID 22772192
N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22771721
4-chloro-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,5-dimethylbenzenesulfonamide
CID 22772098
N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methanesulfonamide
CID 22771959
N-(1-benzyl-1,2,4-triazol-3-yl)-4-chlorobenzenesulfonamide
CID 19581941
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22771811
N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-4-propan-2-ylbenzenesulfonamide
CID 22771727
N-(2,6-dimethylphenyl)-2,5-dimethylbenzenesulfonamide
CID 8504690
N-[2-(chloromethyl)phenyl]-2,5-dimethylbenzenesulfonamide
CID 65031301
2,4-difluoro-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22772240
4-butyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22771728
2,4,6-trimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22771800

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-1,2,4-triazol-3-yl)-2,5-dimethylbenzenesulfonamide?
The IUPAC name of N-(1-benzyl-1,2,4-triazol-3-yl)-2,5-dimethylbenzenesulfonamide (CID 4775772) is N-(1-benzyl-1,2,4-triazol-3-yl)-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(1-benzyl-1,2,4-triazol-3-yl)-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-(1-benzyl-1,2,4-triazol-3-yl)-2,5-dimethylbenzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)Nc2ncn(Cc3ccccc3)n2)c1.
What is the InChIKey of N-(1-benzyl-1,2,4-triazol-3-yl)-2,5-dimethylbenzenesulfonamide?
The InChIKey is NSIFFHBIOYPHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-13-8-9-14(2)16(10-13)24(22,23)20-17-18-12-21(19-17)11-15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,19,20).
What are the key properties of N-(1-benzyl-1,2,4-triazol-3-yl)-2,5-dimethylbenzenesulfonamide?
N-(1-benzyl-1,2,4-triazol-3-yl)-2,5-dimethylbenzenesulfonamide has a molecular weight of 342.42 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-1,2,4-triazol-3-yl)-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 4775772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).