2-[4-[(3-methylphenoxy)methyl]triazol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone

C18H24N4O2 — CID 110210643

IUPAC2-[4-[(3-methylphenoxy)methyl]triazol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone
SMILESCc1cccc(OCc2cn(CC(=O)N3CCCC(C)C3)nn2)c1
InChIInChI=1S/C18H24N4O2/c1-14-5-3-7-17(9-14)24-13-16-11-22(20-19-16)12-18(23)21-8-4-6-15(2)10-21/h3,5,7,9,11,15H,4,6,8,10,12-13H2,1-2H3
InChIKeyMLPPONAXGNNCTM-UHFFFAOYSA-N
MW328.42 g/mol
LogP2.42
Rot. Bonds5

About 2-[4-[(3-methylphenoxy)methyl]triazol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone

2-[4-[(3-methylphenoxy)methyl]triazol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone (PubChem CID 110210643) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 2-[4-[(3-methylphenoxy)methyl]triazol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[(3-methylphenoxy)methyl]triazol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone
PubChem CID110210643
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name2-[4-[(3-methylphenoxy)methyl]triazol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone
SMILESCc1cccc(OCc2cn(CC(=O)N3CCCC(C)C3)nn2)c1
InChIInChI=1S/C18H24N4O2/c1-14-5-3-7-17(9-14)24-13-16-11-22(20-19-16)12-18(23)21-8-4-6-15(2)10-21/h3,5,7,9,11,15H,4,6,8,10,12-13H2,1-2H3
InChIKeyMLPPONAXGNNCTM-UHFFFAOYSA-N
XLogP2.42
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[4-[(3-methylphenoxy)methyl]triazol-1-yl]ethanone
CID 100830210
1-(4-ethylpiperazin-1-yl)-2-[4-[(3-methylphenoxy)methyl]triazol-1-yl]ethanone
CID 100830216
2-[4-(3-aminopropyl)triazol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone
CID 106220762
2-[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]-1-pyrrolidin-1-ylethanone
CID 100830453
2-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 171133252
2-[4-[(3-methylphenoxy)methyl]triazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 100830161
1-(3-methylpiperidin-1-yl)-2-[4-[(2-methylpropylamino)methyl]triazol-1-yl]ethanone
CID 66192663
2-[2-(3-methylphenyl)pyrrolidin-1-yl]-1-(3-methylpiperidin-1-yl)ethanone
CID 47065520
1-[(3S)-3-methylpiperidin-1-yl]-2-[5-(phenoxymethyl)tetrazol-2-yl]ethanone
CID 94015122
N-(furan-2-ylmethyl)-N-methyl-2-[4-[(3-methylphenoxy)methyl]triazol-1-yl]acetamide
CID 100830284
1-methyl-4-[(3-methylphenoxy)methyl]triazole
CID 103866173
N-cycloheptyl-2-[4-[(4-methylphenoxy)methyl]triazol-1-yl]acetamide
CID 138029887

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methylphenoxy)methyl]triazol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[4-[(3-methylphenoxy)methyl]triazol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone (CID 110210643) is 2-[4-[(3-methylphenoxy)methyl]triazol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[(3-methylphenoxy)methyl]triazol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[4-[(3-methylphenoxy)methyl]triazol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone is Cc1cccc(OCc2cn(CC(=O)N3CCCC(C)C3)nn2)c1.
What is the InChIKey of 2-[4-[(3-methylphenoxy)methyl]triazol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone?
The InChIKey is MLPPONAXGNNCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-14-5-3-7-17(9-14)24-13-16-11-22(20-19-16)12-18(23)21-8-4-6-15(2)10-21/h3,5,7,9,11,15H,4,6,8,10,12-13H2,1-2H3.
What are the key properties of 2-[4-[(3-methylphenoxy)methyl]triazol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone?
2-[4-[(3-methylphenoxy)methyl]triazol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone has a molecular weight of 328.42 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methylphenoxy)methyl]triazol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 110210643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).