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

C19H18ClN3O3 — CID 118708253

IUPAC3-[4-(3-chloropropyl)triazol-1-yl]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione
SMILESCC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1n1cc(CCCCl)nn1
InChIInChI=1S/C19H18ClN3O3/c1-19(2)18(23-10-11(21-22-23)6-5-9-20)14-16(25)15(24)12-7-3-4-8-13(12)17(14)26-19/h3-4,7-8,10,18H,5-6,9H2,1-2H3
InChIKeySGCYUVORERTVIJ-UHFFFAOYSA-N
MW371.82 g/mol
LogP2.98
Rot. Bonds4

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

3-[4-(3-chloropropyl)triazol-1-yl]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione (PubChem CID 118708253) has the molecular formula C19H18ClN3O3 and a molecular weight of 371.82 g/mol. Its IUPAC name is 3-[4-(3-chloropropyl)triazol-1-yl]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione.

Molecular Properties

Compound Name3-[4-(3-chloropropyl)triazol-1-yl]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione
PubChem CID118708253
Molecular FormulaC19H18ClN3O3
Molecular Weight371.82 g/mol
Exact Mass371.10
IUPAC Name3-[4-(3-chloropropyl)triazol-1-yl]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione
SMILESCC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1n1cc(CCCCl)nn1
InChIInChI=1S/C19H18ClN3O3/c1-19(2)18(23-10-11(21-22-23)6-5-9-20)14-16(25)15(24)12-7-3-4-8-13(12)17(14)26-19/h3-4,7-8,10,18H,5-6,9H2,1-2H3
InChIKeySGCYUVORERTVIJ-UHFFFAOYSA-N
XLogP2.98
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 52.98
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'}

Analyze 3-[4-(3-chloropropyl)triazol-1-yl]-2,2-dimethyl-3H-benzo[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 3-[4-(3-chloropropyl)triazol-1-yl]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione?
The IUPAC name of 3-[4-(3-chloropropyl)triazol-1-yl]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione (CID 118708253) is 3-[4-(3-chloropropyl)triazol-1-yl]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione.
What is the SMILES notation for 3-[4-(3-chloropropyl)triazol-1-yl]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione?
The canonical SMILES for 3-[4-(3-chloropropyl)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(CCCCl)nn1.
What is the InChIKey of 3-[4-(3-chloropropyl)triazol-1-yl]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione?
The InChIKey is SGCYUVORERTVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3/c1-19(2)18(23-10-11(21-22-23)6-5-9-20)14-16(25)15(24)12-7-3-4-8-13(12)17(14)26-19/h3-4,7-8,10,18H,5-6,9H2,1-2H3.
What are the key properties of 3-[4-(3-chloropropyl)triazol-1-yl]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione?
3-[4-(3-chloropropyl)triazol-1-yl]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione has a molecular weight of 371.82 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chloropropyl)triazol-1-yl]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione is sourced from PubChem (CID 118708253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).