3-[4-(chloromethyl)triazol-1-yl]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione

C17H14ClN3O3 — CID 118708252

IUPAC3-[4-(chloromethyl)triazol-1-yl]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione
SMILESCC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1n1cc(CCl)nn1
InChIInChI=1S/C17H14ClN3O3/c1-17(2)16(21-8-9(7-18)19-20-21)12-14(23)13(22)10-5-3-4-6-11(10)15(12)24-17/h3-6,8,16H,7H2,1-2H3
InChIKeyOZFXQHHXFRNMCS-UHFFFAOYSA-N
MW343.77 g/mol
LogP2.54
Rot. Bonds2

About 3-[4-(chloromethyl)triazol-1-yl]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione

3-[4-(chloromethyl)triazol-1-yl]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione (PubChem CID 118708252) has the molecular formula C17H14ClN3O3 and a molecular weight of 343.77 g/mol. Its IUPAC name is 3-[4-(chloromethyl)triazol-1-yl]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione.

Molecular Properties

Compound Name3-[4-(chloromethyl)triazol-1-yl]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione
PubChem CID118708252
Molecular FormulaC17H14ClN3O3
Molecular Weight343.77 g/mol
Exact Mass343.07
IUPAC Name3-[4-(chloromethyl)triazol-1-yl]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione
SMILESCC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1n1cc(CCl)nn1
InChIInChI=1S/C17H14ClN3O3/c1-17(2)16(21-8-9(7-18)19-20-21)12-14(23)13(22)10-5-3-4-6-11(10)15(12)24-17/h3-6,8,16H,7H2,1-2H3
InChIKeyOZFXQHHXFRNMCS-UHFFFAOYSA-N
XLogP2.54
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 52.54
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(chloromethyl)triazol-1-yl]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione?
The IUPAC name of 3-[4-(chloromethyl)triazol-1-yl]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione (CID 118708252) is 3-[4-(chloromethyl)triazol-1-yl]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione.
What is the SMILES notation for 3-[4-(chloromethyl)triazol-1-yl]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione?
The canonical SMILES for 3-[4-(chloromethyl)triazol-1-yl]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione is CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1n1cc(CCl)nn1.
What is the InChIKey of 3-[4-(chloromethyl)triazol-1-yl]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione?
The InChIKey is OZFXQHHXFRNMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3/c1-17(2)16(21-8-9(7-18)19-20-21)12-14(23)13(22)10-5-3-4-6-11(10)15(12)24-17/h3-6,8,16H,7H2,1-2H3.
What are the key properties of 3-[4-(chloromethyl)triazol-1-yl]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione?
3-[4-(chloromethyl)triazol-1-yl]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione has a molecular weight of 343.77 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(chloromethyl)triazol-1-yl]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione is sourced from PubChem (CID 118708252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).