[1-[(1R,2S)-2-(1-benzofuran-3-ylmethylamino)cyclohexyl]triazol-4-yl]methanol

C18H22N4O2 — CID 154754185

IUPAC[1-[(1R,2S)-2-(1-benzofuran-3-ylmethylamino)cyclohexyl]triazol-4-yl]methanol
SMILESOCc1cn([C@@H]2CCCC[C@@H]2NCc2coc3ccccc23)nn1
InChIInChI=1S/C18H22N4O2/c23-11-14-10-22(21-20-14)17-7-3-2-6-16(17)19-9-13-12-24-18-8-4-1-5-15(13)18/h1,4-5,8,10,12,16-17,19,23H,2-3,6-7,9,11H2/t16-,17+/m0/s1
InChIKeyOPYPAXDIIXBOOD-DLBZAZTESA-N
MW326.40 g/mol
LogP2.79
Rot. Bonds5

About [1-[(1R,2S)-2-(1-benzofuran-3-ylmethylamino)cyclohexyl]triazol-4-yl]methanol

[1-[(1R,2S)-2-(1-benzofuran-3-ylmethylamino)cyclohexyl]triazol-4-yl]methanol (PubChem CID 154754185) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is [1-[(1R,2S)-2-(1-benzofuran-3-ylmethylamino)cyclohexyl]triazol-4-yl]methanol.

Molecular Properties

Compound Name[1-[(1R,2S)-2-(1-benzofuran-3-ylmethylamino)cyclohexyl]triazol-4-yl]methanol
PubChem CID154754185
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name[1-[(1R,2S)-2-(1-benzofuran-3-ylmethylamino)cyclohexyl]triazol-4-yl]methanol
SMILESOCc1cn([C@@H]2CCCC[C@@H]2NCc2coc3ccccc23)nn1
InChIInChI=1S/C18H22N4O2/c23-11-14-10-22(21-20-14)17-7-3-2-6-16(17)19-9-13-12-24-18-8-4-1-5-15(13)18/h1,4-5,8,10,12,16-17,19,23H,2-3,6-7,9,11H2/t16-,17+/m0/s1
InChIKeyOPYPAXDIIXBOOD-DLBZAZTESA-N
XLogP2.79
TPSA76.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[(1R,2S)-2-(1-benzofuran-3-ylmethylamino)cyclohexyl]triazol-4-yl]methanol?
The IUPAC name of [1-[(1R,2S)-2-(1-benzofuran-3-ylmethylamino)cyclohexyl]triazol-4-yl]methanol (CID 154754185) is [1-[(1R,2S)-2-(1-benzofuran-3-ylmethylamino)cyclohexyl]triazol-4-yl]methanol.
What is the SMILES notation for [1-[(1R,2S)-2-(1-benzofuran-3-ylmethylamino)cyclohexyl]triazol-4-yl]methanol?
The canonical SMILES for [1-[(1R,2S)-2-(1-benzofuran-3-ylmethylamino)cyclohexyl]triazol-4-yl]methanol is OCc1cn([C@@H]2CCCC[C@@H]2NCc2coc3ccccc23)nn1.
What is the InChIKey of [1-[(1R,2S)-2-(1-benzofuran-3-ylmethylamino)cyclohexyl]triazol-4-yl]methanol?
The InChIKey is OPYPAXDIIXBOOD-DLBZAZTESA-N. The full InChI is InChI=1S/C18H22N4O2/c23-11-14-10-22(21-20-14)17-7-3-2-6-16(17)19-9-13-12-24-18-8-4-1-5-15(13)18/h1,4-5,8,10,12,16-17,19,23H,2-3,6-7,9,11H2/t16-,17+/m0/s1.
What are the key properties of [1-[(1R,2S)-2-(1-benzofuran-3-ylmethylamino)cyclohexyl]triazol-4-yl]methanol?
[1-[(1R,2S)-2-(1-benzofuran-3-ylmethylamino)cyclohexyl]triazol-4-yl]methanol has a molecular weight of 326.40 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1R,2S)-2-(1-benzofuran-3-ylmethylamino)cyclohexyl]triazol-4-yl]methanol is sourced from PubChem (CID 154754185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).