2-[[4-(phenylselanylmethyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione

C22H17N3O3Se — CID 134144262

IUPAC2-[[4-(phenylselanylmethyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione
SMILESO=C1C(=O)c2ccccc2C2=C1CC(Cn1cc(C[Se]c3ccccc3)nn1)O2
InChIInChI=1S/C22H17N3O3Se/c26-20-17-8-4-5-9-18(17)22-19(21(20)27)10-15(28-22)12-25-11-14(23-24-25)13-29-16-6-2-1-3-7-16/h1-9,11,15H,10,12-13H2
InChIKeySINWVHMPJIQVNR-UHFFFAOYSA-N
MW450.36 g/mol
LogP1.77
Rot. Bonds5

About 2-[[4-(phenylselanylmethyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione

2-[[4-(phenylselanylmethyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione (PubChem CID 134144262) has the molecular formula C22H17N3O3Se and a molecular weight of 450.36 g/mol. Its IUPAC name is 2-[[4-(phenylselanylmethyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione.

Molecular Properties

Compound Name2-[[4-(phenylselanylmethyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione
PubChem CID134144262
Molecular FormulaC22H17N3O3Se
Molecular Weight450.36 g/mol
Exact Mass451.04
IUPAC Name2-[[4-(phenylselanylmethyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione
SMILESO=C1C(=O)c2ccccc2C2=C1CC(Cn1cc(C[Se]c3ccccc3)nn1)O2
InChIInChI=1S/C22H17N3O3Se/c26-20-17-8-4-5-9-18(17)22-19(21(20)27)10-15(28-22)12-25-11-14(23-24-25)13-29-16-6-2-1-3-7-16/h1-9,11,15H,10,12-13H2
InChIKeySINWVHMPJIQVNR-UHFFFAOYSA-N
XLogP1.77
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.36
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[[4-(phenylselanylmethyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione 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-[[4-(phenylselanylmethyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione?
The IUPAC name of 2-[[4-(phenylselanylmethyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione (CID 134144262) is 2-[[4-(phenylselanylmethyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione.
What is the SMILES notation for 2-[[4-(phenylselanylmethyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione?
The canonical SMILES for 2-[[4-(phenylselanylmethyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione is O=C1C(=O)c2ccccc2C2=C1CC(Cn1cc(C[Se]c3ccccc3)nn1)O2.
What is the InChIKey of 2-[[4-(phenylselanylmethyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione?
The InChIKey is SINWVHMPJIQVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3Se/c26-20-17-8-4-5-9-18(17)22-19(21(20)27)10-15(28-22)12-25-11-14(23-24-25)13-29-16-6-2-1-3-7-16/h1-9,11,15H,10,12-13H2.
What are the key properties of 2-[[4-(phenylselanylmethyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione?
2-[[4-(phenylselanylmethyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione has a molecular weight of 450.36 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(phenylselanylmethyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione is sourced from PubChem (CID 134144262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).