N-benzyl-2-[4-[(E)-benzylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide

C22H19N5O2S2 — CID 155552151

IUPACN-benzyl-2-[4-[(E)-benzylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESO=S(=O)(NCc1ccccc1)c1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccccc1
InChIInChI=1S/C22H19N5O2S2/c28-31(29,24-16-18-11-5-2-6-12-18)20-14-8-7-13-19(20)21-25-26-22(30)27(21)23-15-17-9-3-1-4-10-17/h1-15,24H,16H2,(H,26,30)/b23-15+
InChIKeyYAQBNVNYLHGFKP-HZHRSRAPSA-N
MW449.56 g/mol
LogP3.97
Rot. Bonds7

About N-benzyl-2-[4-[(E)-benzylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide

N-benzyl-2-[4-[(E)-benzylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide (PubChem CID 155552151) has the molecular formula C22H19N5O2S2 and a molecular weight of 449.56 g/mol. Its IUPAC name is N-benzyl-2-[4-[(E)-benzylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-2-[4-[(E)-benzylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide
PubChem CID155552151
Molecular FormulaC22H19N5O2S2
Molecular Weight449.56 g/mol
Exact Mass449.10
IUPAC NameN-benzyl-2-[4-[(E)-benzylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESO=S(=O)(NCc1ccccc1)c1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccccc1
InChIInChI=1S/C22H19N5O2S2/c28-31(29,24-16-18-11-5-2-6-12-18)20-14-8-7-13-19(20)21-25-26-22(30)27(21)23-15-17-9-3-1-4-10-17/h1-15,24H,16H2,(H,26,30)/b23-15+
InChIKeyYAQBNVNYLHGFKP-HZHRSRAPSA-N
XLogP3.97
TPSA92.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-benzyl-2-[4-[(E)-benzylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-[(E)-benzylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide?
The IUPAC name of N-benzyl-2-[4-[(E)-benzylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide (CID 155552151) is N-benzyl-2-[4-[(E)-benzylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide.
What is the SMILES notation for N-benzyl-2-[4-[(E)-benzylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide?
The canonical SMILES for N-benzyl-2-[4-[(E)-benzylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide is O=S(=O)(NCc1ccccc1)c1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccccc1.
What is the InChIKey of N-benzyl-2-[4-[(E)-benzylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide?
The InChIKey is YAQBNVNYLHGFKP-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H19N5O2S2/c28-31(29,24-16-18-11-5-2-6-12-18)20-14-8-7-13-19(20)21-25-26-22(30)27(21)23-15-17-9-3-1-4-10-17/h1-15,24H,16H2,(H,26,30)/b23-15+.
What are the key properties of N-benzyl-2-[4-[(E)-benzylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide?
N-benzyl-2-[4-[(E)-benzylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide has a molecular weight of 449.56 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-[(E)-benzylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 155552151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).