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

C18H25N5O2 — CID 100830216

IUPAC1-(4-ethylpiperazin-1-yl)-2-[4-[(3-methylphenoxy)methyl]triazol-1-yl]ethanone
SMILESCCN1CCN(C(=O)Cn2cc(COc3cccc(C)c3)nn2)CC1
InChIInChI=1S/C18H25N5O2/c1-3-21-7-9-22(10-8-21)18(24)13-23-12-16(19-20-23)14-25-17-6-4-5-15(2)11-17/h4-6,11-12H,3,7-10,13-14H2,1-2H3
InChIKeyMCLYJXOTJBTROH-UHFFFAOYSA-N
MW343.43 g/mol
LogP1.33
Rot. Bonds6

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

1-(4-ethylpiperazin-1-yl)-2-[4-[(3-methylphenoxy)methyl]triazol-1-yl]ethanone (PubChem CID 100830216) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-(4-ethylpiperazin-1-yl)-2-[4-[(3-methylphenoxy)methyl]triazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-ethylpiperazin-1-yl)-2-[4-[(3-methylphenoxy)methyl]triazol-1-yl]ethanone
PubChem CID100830216
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name1-(4-ethylpiperazin-1-yl)-2-[4-[(3-methylphenoxy)methyl]triazol-1-yl]ethanone
SMILESCCN1CCN(C(=O)Cn2cc(COc3cccc(C)c3)nn2)CC1
InChIInChI=1S/C18H25N5O2/c1-3-21-7-9-22(10-8-21)18(24)13-23-12-16(19-20-23)14-25-17-6-4-5-15(2)11-17/h4-6,11-12H,3,7-10,13-14H2,1-2H3
InChIKeyMCLYJXOTJBTROH-UHFFFAOYSA-N
XLogP1.33
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(3-methylphenoxy)methyl]triazol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone
CID 110210643
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-(3-methylphenoxy)ethanone
CID 4636229
2-[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]-1-pyrrolidin-1-ylethanone
CID 100830453
2-[4-[(3-methylphenoxy)methyl]triazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 100830161
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
2-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 55440445
2-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 171133252
2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 649346
2-[4-[3-[(6-methylimidazo[1,2-a]pyridin-2-yl)methoxy]benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 55512123
2-(3-methylphenoxy)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid
CID 2881898

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylpiperazin-1-yl)-2-[4-[(3-methylphenoxy)methyl]triazol-1-yl]ethanone?
The IUPAC name of 1-(4-ethylpiperazin-1-yl)-2-[4-[(3-methylphenoxy)methyl]triazol-1-yl]ethanone (CID 100830216) is 1-(4-ethylpiperazin-1-yl)-2-[4-[(3-methylphenoxy)methyl]triazol-1-yl]ethanone.
What is the SMILES notation for 1-(4-ethylpiperazin-1-yl)-2-[4-[(3-methylphenoxy)methyl]triazol-1-yl]ethanone?
The canonical SMILES for 1-(4-ethylpiperazin-1-yl)-2-[4-[(3-methylphenoxy)methyl]triazol-1-yl]ethanone is CCN1CCN(C(=O)Cn2cc(COc3cccc(C)c3)nn2)CC1.
What is the InChIKey of 1-(4-ethylpiperazin-1-yl)-2-[4-[(3-methylphenoxy)methyl]triazol-1-yl]ethanone?
The InChIKey is MCLYJXOTJBTROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-3-21-7-9-22(10-8-21)18(24)13-23-12-16(19-20-23)14-25-17-6-4-5-15(2)11-17/h4-6,11-12H,3,7-10,13-14H2,1-2H3.
What are the key properties of 1-(4-ethylpiperazin-1-yl)-2-[4-[(3-methylphenoxy)methyl]triazol-1-yl]ethanone?
1-(4-ethylpiperazin-1-yl)-2-[4-[(3-methylphenoxy)methyl]triazol-1-yl]ethanone has a molecular weight of 343.43 g/mol, XLogP of 1.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylpiperazin-1-yl)-2-[4-[(3-methylphenoxy)methyl]triazol-1-yl]ethanone is sourced from PubChem (CID 100830216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).