2-(5-methoxy-6-methylbenzotriazol-2-yl)-5-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethenyl]benzenesulfonic acid

C24H19N5O5S — CID 170848233

IUPAC2-(5-methoxy-6-methylbenzotriazol-2-yl)-5-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethenyl]benzenesulfonic acid
SMILESCOc1cc2nn(-c3ccc(C=Cc4nnc(-c5ccccc5)o4)cc3S(=O)(=O)O)nc2cc1C
InChIInChI=1S/C24H19N5O5S/c1-15-12-18-19(14-21(15)33-2)28-29(27-18)20-10-8-16(13-22(20)35(30,31)32)9-11-23-25-26-24(34-23)17-6-4-3-5-7-17/h3-14H,1-2H3,(H,30,31,32)
InChIKeyUXTNSKKUMPPBLB-UHFFFAOYSA-N
MW489.51 g/mol
LogP4.20
Rot. Bonds6

About 2-(5-methoxy-6-methylbenzotriazol-2-yl)-5-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethenyl]benzenesulfonic acid

2-(5-methoxy-6-methylbenzotriazol-2-yl)-5-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethenyl]benzenesulfonic acid (PubChem CID 170848233) has the molecular formula C24H19N5O5S and a molecular weight of 489.51 g/mol. Its IUPAC name is 2-(5-methoxy-6-methylbenzotriazol-2-yl)-5-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-(5-methoxy-6-methylbenzotriazol-2-yl)-5-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethenyl]benzenesulfonic acid
PubChem CID170848233
Molecular FormulaC24H19N5O5S
Molecular Weight489.51 g/mol
Exact Mass489.11
IUPAC Name2-(5-methoxy-6-methylbenzotriazol-2-yl)-5-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethenyl]benzenesulfonic acid
SMILESCOc1cc2nn(-c3ccc(C=Cc4nnc(-c5ccccc5)o4)cc3S(=O)(=O)O)nc2cc1C
InChIInChI=1S/C24H19N5O5S/c1-15-12-18-19(14-21(15)33-2)28-29(27-18)20-10-8-16(13-22(20)35(30,31)32)9-11-23-25-26-24(34-23)17-6-4-3-5-7-17/h3-14H,1-2H3,(H,30,31,32)
InChIKeyUXTNSKKUMPPBLB-UHFFFAOYSA-N
XLogP4.20
TPSA133.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(5-methoxy-6-methylbenzotriazol-2-yl)-5-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethenyl]benzenesulfonic acid 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 2-(5-methoxy-6-methylbenzotriazol-2-yl)-5-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethenyl]benzenesulfonic acid?
The IUPAC name of 2-(5-methoxy-6-methylbenzotriazol-2-yl)-5-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethenyl]benzenesulfonic acid (CID 170848233) is 2-(5-methoxy-6-methylbenzotriazol-2-yl)-5-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethenyl]benzenesulfonic acid.
What is the SMILES notation for 2-(5-methoxy-6-methylbenzotriazol-2-yl)-5-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethenyl]benzenesulfonic acid?
The canonical SMILES for 2-(5-methoxy-6-methylbenzotriazol-2-yl)-5-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethenyl]benzenesulfonic acid is COc1cc2nn(-c3ccc(C=Cc4nnc(-c5ccccc5)o4)cc3S(=O)(=O)O)nc2cc1C.
What is the InChIKey of 2-(5-methoxy-6-methylbenzotriazol-2-yl)-5-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethenyl]benzenesulfonic acid?
The InChIKey is UXTNSKKUMPPBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O5S/c1-15-12-18-19(14-21(15)33-2)28-29(27-18)20-10-8-16(13-22(20)35(30,31)32)9-11-23-25-26-24(34-23)17-6-4-3-5-7-17/h3-14H,1-2H3,(H,30,31,32).
What are the key properties of 2-(5-methoxy-6-methylbenzotriazol-2-yl)-5-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethenyl]benzenesulfonic acid?
2-(5-methoxy-6-methylbenzotriazol-2-yl)-5-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethenyl]benzenesulfonic acid has a molecular weight of 489.51 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-6-methylbenzotriazol-2-yl)-5-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethenyl]benzenesulfonic acid is sourced from PubChem (CID 170848233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).