2,4,6-trimethyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide

C21H26N4O2S — CID 53008622

IUPAC2,4,6-trimethyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
SMILESCc1ccc(Cc2nc(CCNS(=O)(=O)c3c(C)cc(C)cc3C)n[nH]2)cc1
InChIInChI=1S/C21H26N4O2S/c1-14-5-7-18(8-6-14)13-20-23-19(24-25-20)9-10-22-28(26,27)21-16(3)11-15(2)12-17(21)4/h5-8,11-12,22H,9-10,13H2,1-4H3,(H,23,24,25)
InChIKeyVQDLFFFCEAATHX-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.15
Rot. Bonds7

About 2,4,6-trimethyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide

2,4,6-trimethyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide (PubChem CID 53008622) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 2,4,6-trimethyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,6-trimethyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
PubChem CID53008622
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name2,4,6-trimethyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
SMILESCc1ccc(Cc2nc(CCNS(=O)(=O)c3c(C)cc(C)cc3C)n[nH]2)cc1
InChIInChI=1S/C21H26N4O2S/c1-14-5-7-18(8-6-14)13-20-23-19(24-25-20)9-10-22-28(26,27)21-16(3)11-15(2)12-17(21)4/h5-8,11-12,22H,9-10,13H2,1-4H3,(H,23,24,25)
InChIKeyVQDLFFFCEAATHX-UHFFFAOYSA-N
XLogP3.15
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,4,5-trimethyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53008628
3,5-dimethyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-1,2-oxazole-4-sulfonamide
CID 53090379
3-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53090383
4-acetyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53090386
4-ethoxy-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53090380
3,5-dimethyl-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53090497
N-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzenesulfonamide
CID 53090390
3,4-dimethyl-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53090476
5-[(4-methylphenyl)methyl]-3-propyl-1H-1,2,4-triazole
CID 61337312
4-methoxy-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53090454
2,5-dimethoxy-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53090469
3-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzamide
CID 53008599

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The IUPAC name of 2,4,6-trimethyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide (CID 53008622) is 2,4,6-trimethyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 2,4,6-trimethyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 2,4,6-trimethyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide is Cc1ccc(Cc2nc(CCNS(=O)(=O)c3c(C)cc(C)cc3C)n[nH]2)cc1.
What is the InChIKey of 2,4,6-trimethyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The InChIKey is VQDLFFFCEAATHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-14-5-7-18(8-6-14)13-20-23-19(24-25-20)9-10-22-28(26,27)21-16(3)11-15(2)12-17(21)4/h5-8,11-12,22H,9-10,13H2,1-4H3,(H,23,24,25).
What are the key properties of 2,4,6-trimethyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
2,4,6-trimethyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide has a molecular weight of 398.53 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 53008622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).