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

C21H21N3O4 — CID 134132972

IUPAC2-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione
SMILESO=C1C(=O)c2ccccc2C2=C1CC(Cn1cc(C3(O)CCCCC3)nn1)O2
InChIInChI=1S/C21H21N3O4/c25-18-14-6-2-3-7-15(14)20-16(19(18)26)10-13(28-20)11-24-12-17(22-23-24)21(27)8-4-1-5-9-21/h2-3,6-7,12-13,27H,1,4-5,8-11H2
InChIKeyNWGUAWJRTBYMNS-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.40
Rot. Bonds3

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

2-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione (PubChem CID 134132972) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione.

Molecular Properties

Compound Name2-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione
PubChem CID134132972
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name2-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione
SMILESO=C1C(=O)c2ccccc2C2=C1CC(Cn1cc(C3(O)CCCCC3)nn1)O2
InChIInChI=1S/C21H21N3O4/c25-18-14-6-2-3-7-15(14)20-16(19(18)26)10-13(28-20)11-24-12-17(22-23-24)21(27)8-4-1-5-9-21/h2-3,6-7,12-13,27H,1,4-5,8-11H2
InChIKeyNWGUAWJRTBYMNS-UHFFFAOYSA-N
XLogP2.40
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione?
The IUPAC name of 2-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione (CID 134132972) is 2-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione.
What is the SMILES notation for 2-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione?
The canonical SMILES for 2-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione is O=C1C(=O)c2ccccc2C2=C1CC(Cn1cc(C3(O)CCCCC3)nn1)O2.
What is the InChIKey of 2-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione?
The InChIKey is NWGUAWJRTBYMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c25-18-14-6-2-3-7-15(14)20-16(19(18)26)10-13(28-20)11-24-12-17(22-23-24)21(27)8-4-1-5-9-21/h2-3,6-7,12-13,27H,1,4-5,8-11H2.
What are the key properties of 2-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione?
2-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione has a molecular weight of 379.42 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione is sourced from PubChem (CID 134132972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).