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

C20H24N4O2S — CID 53090497

IUPAC3,5-dimethyl-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
SMILESCc1cccc(Cc2nc(CCNS(=O)(=O)c3cc(C)cc(C)c3)n[nH]2)c1
InChIInChI=1S/C20H24N4O2S/c1-14-5-4-6-17(10-14)13-20-22-19(23-24-20)7-8-21-27(25,26)18-11-15(2)9-16(3)12-18/h4-6,9-12,21H,7-8,13H2,1-3H3,(H,22,23,24)
InChIKeyTWKUGJOVWDHWDG-UHFFFAOYSA-N
MW384.51 g/mol
LogP2.84
Rot. Bonds7

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

3,5-dimethyl-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide (PubChem CID 53090497) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 3,5-dimethyl-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
PubChem CID53090497
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name3,5-dimethyl-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
SMILESCc1cccc(Cc2nc(CCNS(=O)(=O)c3cc(C)cc(C)c3)n[nH]2)c1
InChIInChI=1S/C20H24N4O2S/c1-14-5-4-6-17(10-14)13-20-22-19(23-24-20)7-8-21-27(25,26)18-11-15(2)9-16(3)12-18/h4-6,9-12,21H,7-8,13H2,1-3H3,(H,22,23,24)
InChIKeyTWKUGJOVWDHWDG-UHFFFAOYSA-N
XLogP2.84
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The IUPAC name of 3,5-dimethyl-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide (CID 53090497) is 3,5-dimethyl-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 3,5-dimethyl-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 3,5-dimethyl-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide is Cc1cccc(Cc2nc(CCNS(=O)(=O)c3cc(C)cc(C)c3)n[nH]2)c1.
What is the InChIKey of 3,5-dimethyl-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The InChIKey is TWKUGJOVWDHWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-14-5-4-6-17(10-14)13-20-22-19(23-24-20)7-8-21-27(25,26)18-11-15(2)9-16(3)12-18/h4-6,9-12,21H,7-8,13H2,1-3H3,(H,22,23,24).
What are the key properties of 3,5-dimethyl-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
3,5-dimethyl-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide has a molecular weight of 384.51 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 53090497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).