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

C18H16ClN3O3 — CID 122233773

IUPAC2-[[4-(3-chloropropyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione
SMILESO=C1C(=O)c2ccccc2C2=C1CC(Cn1cc(CCCCl)nn1)O2
InChIInChI=1S/C18H16ClN3O3/c19-7-3-4-11-9-22(21-20-11)10-12-8-15-17(24)16(23)13-5-1-2-6-14(13)18(15)25-12/h1-2,5-6,9,12H,3-4,7-8,10H2
InChIKeyZUHUNEOCDGRKBT-UHFFFAOYSA-N
MW357.80 g/mol
LogP2.42
Rot. Bonds5

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

2-[[4-(3-chloropropyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione (PubChem CID 122233773) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is 2-[[4-(3-chloropropyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione.

Molecular Properties

Compound Name2-[[4-(3-chloropropyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione
PubChem CID122233773
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC Name2-[[4-(3-chloropropyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione
SMILESO=C1C(=O)c2ccccc2C2=C1CC(Cn1cc(CCCCl)nn1)O2
InChIInChI=1S/C18H16ClN3O3/c19-7-3-4-11-9-22(21-20-11)10-12-8-15-17(24)16(23)13-5-1-2-6-14(13)18(15)25-12/h1-2,5-6,9,12H,3-4,7-8,10H2
InChIKeyZUHUNEOCDGRKBT-UHFFFAOYSA-N
XLogP2.42
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 52.42
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 2-[[4-(3-chloropropyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione with MolForge

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Related Compounds

2-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione
CID 134132972
2-[(5-iodo-4-phenyltriazol-1-yl)methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione
CID 134149268
4-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)triazol-4-yl]butan-1-amine
CID 104539224
11-[(4-butyltriazol-1-yl)methyl]-3-phenyl-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 165413945
4-(2-bromoethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)triazole
CID 66363059
1-[2-[4-(3-chloropropyl)triazol-1-yl]ethyl]pyridin-2-one
CID 113374629
ethyl 4-[1-[(3-benzyl-9-oxo-10-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl)methyl]triazol-4-yl]butanoate
CID 164619257
4-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]butan-1-amine
CID 104539389
4-(3-chloropropyl)-1-(4-phenylbutyl)triazole
CID 114334578
4-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]butan-1-amine
CID 104539127
2-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]ethanamine
CID 116641797
(3aS,5R,6R,6aR)-5-[[4-(3-chloropropyl)triazol-1-yl]methyl]-2,2-dimethyl-6-phenyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
CID 102456650

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloropropyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione?
The IUPAC name of 2-[[4-(3-chloropropyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione (CID 122233773) is 2-[[4-(3-chloropropyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione.
What is the SMILES notation for 2-[[4-(3-chloropropyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione?
The canonical SMILES for 2-[[4-(3-chloropropyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione is O=C1C(=O)c2ccccc2C2=C1CC(Cn1cc(CCCCl)nn1)O2.
What is the InChIKey of 2-[[4-(3-chloropropyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione?
The InChIKey is ZUHUNEOCDGRKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c19-7-3-4-11-9-22(21-20-11)10-12-8-15-17(24)16(23)13-5-1-2-6-14(13)18(15)25-12/h1-2,5-6,9,12H,3-4,7-8,10H2.
What are the key properties of 2-[[4-(3-chloropropyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione?
2-[[4-(3-chloropropyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione has a molecular weight of 357.80 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloropropyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione is sourced from PubChem (CID 122233773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).