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

C21H14IN3O3 — CID 134149268

IUPAC2-[(5-iodo-4-phenyltriazol-1-yl)methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione
SMILESO=C1C(=O)c2ccccc2C2=C1CC(Cn1nnc(-c3ccccc3)c1I)O2
InChIInChI=1S/C21H14IN3O3/c22-21-17(12-6-2-1-3-7-12)23-24-25(21)11-13-10-16-19(27)18(26)14-8-4-5-9-15(14)20(16)28-13/h1-9,13H,10-11H2
InChIKeyCBEHSQUYTWTCBE-UHFFFAOYSA-N
MW483.27 g/mol
LogP3.52
Rot. Bonds3

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

2-[(5-iodo-4-phenyltriazol-1-yl)methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione (PubChem CID 134149268) has the molecular formula C21H14IN3O3 and a molecular weight of 483.27 g/mol. Its IUPAC name is 2-[(5-iodo-4-phenyltriazol-1-yl)methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione.

Molecular Properties

Compound Name2-[(5-iodo-4-phenyltriazol-1-yl)methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione
PubChem CID134149268
Molecular FormulaC21H14IN3O3
Molecular Weight483.27 g/mol
Exact Mass483.01
IUPAC Name2-[(5-iodo-4-phenyltriazol-1-yl)methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione
SMILESO=C1C(=O)c2ccccc2C2=C1CC(Cn1nnc(-c3ccccc3)c1I)O2
InChIInChI=1S/C21H14IN3O3/c22-21-17(12-6-2-1-3-7-12)23-24-25(21)11-13-10-16-19(27)18(26)14-8-4-5-9-15(14)20(16)28-13/h1-9,13H,10-11H2
InChIKeyCBEHSQUYTWTCBE-UHFFFAOYSA-N
XLogP3.52
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.27
LogP ≤ 53.52
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': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-iodo-4-phenyltriazol-1-yl)methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione?
The IUPAC name of 2-[(5-iodo-4-phenyltriazol-1-yl)methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione (CID 134149268) is 2-[(5-iodo-4-phenyltriazol-1-yl)methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione.
What is the SMILES notation for 2-[(5-iodo-4-phenyltriazol-1-yl)methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione?
The canonical SMILES for 2-[(5-iodo-4-phenyltriazol-1-yl)methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione is O=C1C(=O)c2ccccc2C2=C1CC(Cn1nnc(-c3ccccc3)c1I)O2.
What is the InChIKey of 2-[(5-iodo-4-phenyltriazol-1-yl)methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione?
The InChIKey is CBEHSQUYTWTCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14IN3O3/c22-21-17(12-6-2-1-3-7-12)23-24-25(21)11-13-10-16-19(27)18(26)14-8-4-5-9-15(14)20(16)28-13/h1-9,13H,10-11H2.
What are the key properties of 2-[(5-iodo-4-phenyltriazol-1-yl)methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione?
2-[(5-iodo-4-phenyltriazol-1-yl)methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione has a molecular weight of 483.27 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-iodo-4-phenyltriazol-1-yl)methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione is sourced from PubChem (CID 134149268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).