2-[5-(2-methyl-1-benzofuran-7-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol

C18H21N3O3 — CID 72902764

IUPAC2-[5-(2-methyl-1-benzofuran-7-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol
SMILESCc1cc2cccc(-c3nc(C4CCOCC4)nn3CCO)c2o1
InChIInChI=1S/C18H21N3O3/c1-12-11-14-3-2-4-15(16(14)24-12)18-19-17(20-21(18)7-8-22)13-5-9-23-10-6-13/h2-4,11,13,22H,5-10H2,1H3
InChIKeyAJCNTVTYHQOYAU-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.89
Rot. Bonds4

About 2-[5-(2-methyl-1-benzofuran-7-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol

2-[5-(2-methyl-1-benzofuran-7-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol (PubChem CID 72902764) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-[5-(2-methyl-1-benzofuran-7-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[5-(2-methyl-1-benzofuran-7-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol
PubChem CID72902764
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name2-[5-(2-methyl-1-benzofuran-7-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol
SMILESCc1cc2cccc(-c3nc(C4CCOCC4)nn3CCO)c2o1
InChIInChI=1S/C18H21N3O3/c1-12-11-14-3-2-4-15(16(14)24-12)18-19-17(20-21(18)7-8-22)13-5-9-23-10-6-13/h2-4,11,13,22H,5-10H2,1H3
InChIKeyAJCNTVTYHQOYAU-UHFFFAOYSA-N
XLogP2.89
TPSA73.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-methyl-1-benzofuran-7-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol?
The IUPAC name of 2-[5-(2-methyl-1-benzofuran-7-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol (CID 72902764) is 2-[5-(2-methyl-1-benzofuran-7-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol.
What is the SMILES notation for 2-[5-(2-methyl-1-benzofuran-7-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol?
The canonical SMILES for 2-[5-(2-methyl-1-benzofuran-7-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol is Cc1cc2cccc(-c3nc(C4CCOCC4)nn3CCO)c2o1.
What is the InChIKey of 2-[5-(2-methyl-1-benzofuran-7-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol?
The InChIKey is AJCNTVTYHQOYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12-11-14-3-2-4-15(16(14)24-12)18-19-17(20-21(18)7-8-22)13-5-9-23-10-6-13/h2-4,11,13,22H,5-10H2,1H3.
What are the key properties of 2-[5-(2-methyl-1-benzofuran-7-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol?
2-[5-(2-methyl-1-benzofuran-7-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol has a molecular weight of 327.38 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-methyl-1-benzofuran-7-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol is sourced from PubChem (CID 72902764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).