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

C19H22N4O2S — CID 53090383

IUPAC3-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
SMILESCc1ccc(Cc2nc(CCNS(=O)(=O)c3cccc(C)c3)n[nH]2)cc1
InChIInChI=1S/C19H22N4O2S/c1-14-6-8-16(9-7-14)13-19-21-18(22-23-19)10-11-20-26(24,25)17-5-3-4-15(2)12-17/h3-9,12,20H,10-11,13H2,1-2H3,(H,21,22,23)
InChIKeyFCIPOYDYOLWXPY-UHFFFAOYSA-N
MW370.48 g/mol
LogP2.53
Rot. Bonds7

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

3-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide (PubChem CID 53090383) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is 3-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
PubChem CID53090383
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC Name3-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
SMILESCc1ccc(Cc2nc(CCNS(=O)(=O)c3cccc(C)c3)n[nH]2)cc1
InChIInChI=1S/C19H22N4O2S/c1-14-6-8-16(9-7-14)13-19-21-18(22-23-19)10-11-20-26(24,25)17-5-3-4-15(2)12-17/h3-9,12,20H,10-11,13H2,1-2H3,(H,21,22,23)
InChIKeyFCIPOYDYOLWXPY-UHFFFAOYSA-N
XLogP2.53
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dimethyl-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53090497
3,4-dimethyl-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53090476
2,4,6-trimethyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53008622
4-methoxy-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53090454
4-acetyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53090386
2,4,5-trimethyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53008628
4-ethoxy-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53090380
N-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzenesulfonamide
CID 53090390
3,5-dimethyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-1,2-oxazole-4-sulfonamide
CID 53090379
4-acetyl-N-[2-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53090444
2,5-dimethoxy-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53090469
N-[2-(3,4-dichlorophenyl)ethyl]-3-methylbenzenesulfonamide
CID 3687846

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The IUPAC name of 3-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide (CID 53090383) is 3-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 3-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 3-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide is Cc1ccc(Cc2nc(CCNS(=O)(=O)c3cccc(C)c3)n[nH]2)cc1.
What is the InChIKey of 3-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The InChIKey is FCIPOYDYOLWXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-14-6-8-16(9-7-14)13-19-21-18(22-23-19)10-11-20-26(24,25)17-5-3-4-15(2)12-17/h3-9,12,20H,10-11,13H2,1-2H3,(H,21,22,23).
What are the key properties of 3-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
3-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide has a molecular weight of 370.48 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 53090383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).