2-[[4-(phenylselanylmethyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione

C22H17N3O3Se — CID 134157838

IUPAC2-[[4-(phenylselanylmethyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
SMILESO=C1C2=C(OC(Cn3cc(C[Se]c4ccccc4)nn3)C2)C(=O)c2ccccc21
InChIInChI=1S/C22H17N3O3Se/c26-20-17-8-4-5-9-18(17)21(27)22-19(20)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
InChIKeyGDSDFDXWWZQUBO-UHFFFAOYSA-N
MW450.36 g/mol
LogP1.93
Rot. Bonds5

About 2-[[4-(phenylselanylmethyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione

2-[[4-(phenylselanylmethyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione (PubChem CID 134157838) 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[f][1]benzofuran-4,9-dione.

Molecular Properties

Compound Name2-[[4-(phenylselanylmethyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
PubChem CID134157838
Molecular FormulaC22H17N3O3Se
Molecular Weight450.36 g/mol
Exact Mass451.04
IUPAC Name2-[[4-(phenylselanylmethyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
SMILESO=C1C2=C(OC(Cn3cc(C[Se]c4ccccc4)nn3)C2)C(=O)c2ccccc21
InChIInChI=1S/C22H17N3O3Se/c26-20-17-8-4-5-9-18(17)21(27)22-19(20)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
InChIKeyGDSDFDXWWZQUBO-UHFFFAOYSA-N
XLogP1.93
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 ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(phenylselanylmethyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione?
The IUPAC name of 2-[[4-(phenylselanylmethyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione (CID 134157838) is 2-[[4-(phenylselanylmethyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione.
What is the SMILES notation for 2-[[4-(phenylselanylmethyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione?
The canonical SMILES for 2-[[4-(phenylselanylmethyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione is O=C1C2=C(OC(Cn3cc(C[Se]c4ccccc4)nn3)C2)C(=O)c2ccccc21.
What is the InChIKey of 2-[[4-(phenylselanylmethyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione?
The InChIKey is GDSDFDXWWZQUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3Se/c26-20-17-8-4-5-9-18(17)21(27)22-19(20)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[f][1]benzofuran-4,9-dione?
2-[[4-(phenylselanylmethyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione has a molecular weight of 450.36 g/mol, XLogP of 1.93, 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[f][1]benzofuran-4,9-dione is sourced from PubChem (CID 134157838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).