2-benzyl-1-decyl-1,3-dihydro-[1,2,4]triazolo[3,4-c][1,2,4]benzothiadiazine 5,5-dioxide

C25H34N4O2S — CID 139645324

IUPAC2-benzyl-1-decyl-1,3-dihydro-[1,2,4]triazolo[3,4-c][1,2,4]benzothiadiazine 5,5-dioxide
SMILESCCCCCCCCCCC1N(Cc2ccccc2)NC2=NS(=O)(=O)c3ccccc3N21
InChIInChI=1S/C25H34N4O2S/c1-2-3-4-5-6-7-8-12-19-24-28(20-21-15-10-9-11-16-21)26-25-27-32(30,31)23-18-14-13-17-22(23)29(24)25/h9-11,13-18,24H,2-8,12,19-20H2,1H3,(H,26,27)
InChIKeyFFYZRLVKQREWGT-UHFFFAOYSA-N
MW454.64 g/mol
LogP5.43
Rot. Bonds11

About 2-benzyl-1-decyl-1,3-dihydro-[1,2,4]triazolo[3,4-c][1,2,4]benzothiadiazine 5,5-dioxide

2-benzyl-1-decyl-1,3-dihydro-[1,2,4]triazolo[3,4-c][1,2,4]benzothiadiazine 5,5-dioxide (PubChem CID 139645324) has the molecular formula C25H34N4O2S and a molecular weight of 454.64 g/mol. Its IUPAC name is 2-benzyl-1-decyl-1,3-dihydro-[1,2,4]triazolo[3,4-c][1,2,4]benzothiadiazine 5,5-dioxide.

Molecular Properties

Compound Name2-benzyl-1-decyl-1,3-dihydro-[1,2,4]triazolo[3,4-c][1,2,4]benzothiadiazine 5,5-dioxide
PubChem CID139645324
Molecular FormulaC25H34N4O2S
Molecular Weight454.64 g/mol
Exact Mass454.24
IUPAC Name2-benzyl-1-decyl-1,3-dihydro-[1,2,4]triazolo[3,4-c][1,2,4]benzothiadiazine 5,5-dioxide
SMILESCCCCCCCCCCC1N(Cc2ccccc2)NC2=NS(=O)(=O)c3ccccc3N21
InChIInChI=1S/C25H34N4O2S/c1-2-3-4-5-6-7-8-12-19-24-28(20-21-15-10-9-11-16-21)26-25-27-32(30,31)23-18-14-13-17-22(23)29(24)25/h9-11,13-18,24H,2-8,12,19-20H2,1H3,(H,26,27)
InChIKeyFFYZRLVKQREWGT-UHFFFAOYSA-N
XLogP5.43
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.64
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-5-dodecylimidazolidine-2,4-dione
CID 57096374
1-benzyl-2-pentadecyl-3-tridecyl-2H-imidazole
CID 69392312
1-benzyl-3-heptadecyl-2-octadecyl-2H-imidazole
CID 69396806
1-benzyl-2-hexyl-3-undecyl-2H-imidazole
CID 69393287
1-benzyl-3-nonyl-2-tetradecyl-2H-imidazole
CID 69390008
1-benzyl-3-decyl-2-pentyl-2H-imidazole
CID 69395313
1-benzyl-3-butyl-2-undecyl-2H-imidazole
CID 69388248
1-benzyl-3-butyl-2-hexadecyl-2H-imidazole
CID 69389431
1-benzyl-3-hexyl-2-undecyl-2H-imidazole
CID 69393351
1-benzyl-3-hexadecyl-2-tridecyl-2H-imidazole
CID 69388432
1-benzyl-2-hexadecyl-3-pentyl-2H-imidazole
CID 69389183
1-benzyl-3-methyl-2-pentyl-2H-imidazole
CID 69397407

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-decyl-1,3-dihydro-[1,2,4]triazolo[3,4-c][1,2,4]benzothiadiazine 5,5-dioxide?
The IUPAC name of 2-benzyl-1-decyl-1,3-dihydro-[1,2,4]triazolo[3,4-c][1,2,4]benzothiadiazine 5,5-dioxide (CID 139645324) is 2-benzyl-1-decyl-1,3-dihydro-[1,2,4]triazolo[3,4-c][1,2,4]benzothiadiazine 5,5-dioxide.
What is the SMILES notation for 2-benzyl-1-decyl-1,3-dihydro-[1,2,4]triazolo[3,4-c][1,2,4]benzothiadiazine 5,5-dioxide?
The canonical SMILES for 2-benzyl-1-decyl-1,3-dihydro-[1,2,4]triazolo[3,4-c][1,2,4]benzothiadiazine 5,5-dioxide is CCCCCCCCCCC1N(Cc2ccccc2)NC2=NS(=O)(=O)c3ccccc3N21.
What is the InChIKey of 2-benzyl-1-decyl-1,3-dihydro-[1,2,4]triazolo[3,4-c][1,2,4]benzothiadiazine 5,5-dioxide?
The InChIKey is FFYZRLVKQREWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2S/c1-2-3-4-5-6-7-8-12-19-24-28(20-21-15-10-9-11-16-21)26-25-27-32(30,31)23-18-14-13-17-22(23)29(24)25/h9-11,13-18,24H,2-8,12,19-20H2,1H3,(H,26,27).
What are the key properties of 2-benzyl-1-decyl-1,3-dihydro-[1,2,4]triazolo[3,4-c][1,2,4]benzothiadiazine 5,5-dioxide?
2-benzyl-1-decyl-1,3-dihydro-[1,2,4]triazolo[3,4-c][1,2,4]benzothiadiazine 5,5-dioxide has a molecular weight of 454.64 g/mol, XLogP of 5.43, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-decyl-1,3-dihydro-[1,2,4]triazolo[3,4-c][1,2,4]benzothiadiazine 5,5-dioxide is sourced from PubChem (CID 139645324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).