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

C22H32N4O3 — CID 164692775

IUPAC2-[3-[(2-methoxyphenyl)methyl]-5-[1-(oxan-4-yl)piperidin-3-yl]-1,2,4-triazol-1-yl]ethanol
SMILESCOc1ccccc1Cc1nc(C2CCCN(C3CCOCC3)C2)n(CCO)n1
InChIInChI=1S/C22H32N4O3/c1-28-20-7-3-2-5-17(20)15-21-23-22(26(24-21)11-12-27)18-6-4-10-25(16-18)19-8-13-29-14-9-19/h2-3,5,7,18-19,27H,4,6,8-16H2,1H3
InChIKeyMUWILUBIDAXCKA-UHFFFAOYSA-N
MW400.52 g/mol
LogP2.23
Rot. Bonds7

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

2-[3-[(2-methoxyphenyl)methyl]-5-[1-(oxan-4-yl)piperidin-3-yl]-1,2,4-triazol-1-yl]ethanol (PubChem CID 164692775) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-[3-[(2-methoxyphenyl)methyl]-5-[1-(oxan-4-yl)piperidin-3-yl]-1,2,4-triazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-[(2-methoxyphenyl)methyl]-5-[1-(oxan-4-yl)piperidin-3-yl]-1,2,4-triazol-1-yl]ethanol
PubChem CID164692775
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name2-[3-[(2-methoxyphenyl)methyl]-5-[1-(oxan-4-yl)piperidin-3-yl]-1,2,4-triazol-1-yl]ethanol
SMILESCOc1ccccc1Cc1nc(C2CCCN(C3CCOCC3)C2)n(CCO)n1
InChIInChI=1S/C22H32N4O3/c1-28-20-7-3-2-5-17(20)15-21-23-22(26(24-21)11-12-27)18-6-4-10-25(16-18)19-8-13-29-14-9-19/h2-3,5,7,18-19,27H,4,6,8-16H2,1H3
InChIKeyMUWILUBIDAXCKA-UHFFFAOYSA-N
XLogP2.23
TPSA72.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3-[(2-methoxyphenyl)methyl]-5-[1-(oxan-4-yl)piperidin-3-yl]-1,2,4-triazol-1-yl]ethanol with MolForge

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Related Compounds

(1R,2R,4S)-2-amino-4-[2-(2-hydroxyethyl)-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclopentan-1-ol
CID 155509079
2-[5-[1-(oxan-4-yl)piperidin-3-yl]-1-(2-phenylethyl)-1,2,4-triazol-3-yl]acetamide
CID 157014047
3-[(2-methoxyphenyl)methyl]-5-(oxolan-3-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 131933655
2-[5-[[cyclopentyl(methyl)amino]methyl]-3-[(2-methoxyphenyl)methyl]-1,2,4-triazol-1-yl]ethanol
CID 131914025
1-[4-[2-tert-butyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]azepan-1-yl]-2-hydroxyethanone
CID 138381834
4-[5-[(2-methoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine;hydrochloride
CID 154911988
3-[(2-methoxyphenyl)methyl]-5-[(2R)-oxan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 97444797
3-[2-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine;formic acid
CID 171317322
(1S,2S,4S)-2-amino-4-[2-benzyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclopentan-1-ol;hydrochloride
CID 155938744
(6R)-1-[(2-methoxyphenyl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
CID 125011765
trans-(1R,2R)-2-[5-(4-aminocyclohexyl)-3-[(2-methoxyphenyl)methyl]-1,2,4-triazol-1-yl]cyclohexan-1-ol
CID 163312979
2-[(3S)-1-(oxan-4-yl)piperidin-3-yl]pyridine
CID 95841777

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-methoxyphenyl)methyl]-5-[1-(oxan-4-yl)piperidin-3-yl]-1,2,4-triazol-1-yl]ethanol?
The IUPAC name of 2-[3-[(2-methoxyphenyl)methyl]-5-[1-(oxan-4-yl)piperidin-3-yl]-1,2,4-triazol-1-yl]ethanol (CID 164692775) is 2-[3-[(2-methoxyphenyl)methyl]-5-[1-(oxan-4-yl)piperidin-3-yl]-1,2,4-triazol-1-yl]ethanol.
What is the SMILES notation for 2-[3-[(2-methoxyphenyl)methyl]-5-[1-(oxan-4-yl)piperidin-3-yl]-1,2,4-triazol-1-yl]ethanol?
The canonical SMILES for 2-[3-[(2-methoxyphenyl)methyl]-5-[1-(oxan-4-yl)piperidin-3-yl]-1,2,4-triazol-1-yl]ethanol is COc1ccccc1Cc1nc(C2CCCN(C3CCOCC3)C2)n(CCO)n1.
What is the InChIKey of 2-[3-[(2-methoxyphenyl)methyl]-5-[1-(oxan-4-yl)piperidin-3-yl]-1,2,4-triazol-1-yl]ethanol?
The InChIKey is MUWILUBIDAXCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-28-20-7-3-2-5-17(20)15-21-23-22(26(24-21)11-12-27)18-6-4-10-25(16-18)19-8-13-29-14-9-19/h2-3,5,7,18-19,27H,4,6,8-16H2,1H3.
What are the key properties of 2-[3-[(2-methoxyphenyl)methyl]-5-[1-(oxan-4-yl)piperidin-3-yl]-1,2,4-triazol-1-yl]ethanol?
2-[3-[(2-methoxyphenyl)methyl]-5-[1-(oxan-4-yl)piperidin-3-yl]-1,2,4-triazol-1-yl]ethanol has a molecular weight of 400.52 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-methoxyphenyl)methyl]-5-[1-(oxan-4-yl)piperidin-3-yl]-1,2,4-triazol-1-yl]ethanol is sourced from PubChem (CID 164692775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).