4-benzyl-2-(2-ethoxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one;dihydrochloride

C18H28Cl2N4O2 — CID 154888603

IUPAC4-benzyl-2-(2-ethoxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one;dihydrochloride
SMILESCCOCCn1nc(C2CCNCC2)n(Cc2ccccc2)c1=O.Cl.Cl
InChIInChI=1S/C18H26N4O2.2ClH/c1-2-24-13-12-22-18(23)21(14-15-6-4-3-5-7-15)17(20-22)16-8-10-19-11-9-16;;/h3-7,16,19H,2,8-14H2,1H3;2*1H
InChIKeyYRWCQOLPVFSHOO-UHFFFAOYSA-N
MW403.35 g/mol
LogP2.44
Rot. Bonds7

About 4-benzyl-2-(2-ethoxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one;dihydrochloride

4-benzyl-2-(2-ethoxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one;dihydrochloride (PubChem CID 154888603) has the molecular formula C18H28Cl2N4O2 and a molecular weight of 403.35 g/mol. Its IUPAC name is 4-benzyl-2-(2-ethoxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one;dihydrochloride.

Molecular Properties

Compound Name4-benzyl-2-(2-ethoxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one;dihydrochloride
PubChem CID154888603
Molecular FormulaC18H28Cl2N4O2
Molecular Weight403.35 g/mol
Exact Mass402.16
IUPAC Name4-benzyl-2-(2-ethoxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one;dihydrochloride
SMILESCCOCCn1nc(C2CCNCC2)n(Cc2ccccc2)c1=O.Cl.Cl
InChIInChI=1S/C18H26N4O2.2ClH/c1-2-24-13-12-22-18(23)21(14-15-6-4-3-5-7-15)17(20-22)16-8-10-19-11-9-16;;/h3-7,16,19H,2,8-14H2,1H3;2*1H
InChIKeyYRWCQOLPVFSHOO-UHFFFAOYSA-N
XLogP2.44
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-benzyl-5-piperidin-4-yl-2-(2-pyrrol-1-ylethyl)-1,2,4-triazol-3-one;hydrochloride
CID 154888489
4-benzyl-2-[[(3R)-1-ethylpyrrolidin-3-yl]methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one
CID 95211659
4-benzyl-2-[[(5R)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one
CID 95203199
methyl (2S)-2-(4-benzyl-5-oxo-3-piperidin-4-yl-1,2,4-triazol-1-yl)butanoate
CID 95230691
4-ethyl-5-piperidin-4-yl-2-(pyrimidin-2-ylmethyl)-1,2,4-triazol-3-one;hydrochloride
CID 154889711
2-[(2,3-dimethoxyphenyl)methyl]-4-ethyl-5-piperidin-4-yl-1,2,4-triazol-3-one;dihydrochloride
CID 154887418
4-benzyl-3-piperidin-4-yl-1H-1,2,4-triazole-5-thione
CID 24950368
2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetonitrile
CID 121118245
2-benzyl-5-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
CID 121118255
2-benzyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
CID 121115397
2-benzyl-5-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
CID 121117527
2-methyl-5-piperidin-4-yl-4-propyl-1,2,4-triazol-3-one
CID 112707871

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-(2-ethoxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one;dihydrochloride?
The IUPAC name of 4-benzyl-2-(2-ethoxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one;dihydrochloride (CID 154888603) is 4-benzyl-2-(2-ethoxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one;dihydrochloride.
What is the SMILES notation for 4-benzyl-2-(2-ethoxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one;dihydrochloride?
The canonical SMILES for 4-benzyl-2-(2-ethoxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one;dihydrochloride is CCOCCn1nc(C2CCNCC2)n(Cc2ccccc2)c1=O.Cl.Cl.
What is the InChIKey of 4-benzyl-2-(2-ethoxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one;dihydrochloride?
The InChIKey is YRWCQOLPVFSHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2.2ClH/c1-2-24-13-12-22-18(23)21(14-15-6-4-3-5-7-15)17(20-22)16-8-10-19-11-9-16;;/h3-7,16,19H,2,8-14H2,1H3;2*1H.
What are the key properties of 4-benzyl-2-(2-ethoxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one;dihydrochloride?
4-benzyl-2-(2-ethoxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one;dihydrochloride has a molecular weight of 403.35 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-(2-ethoxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one;dihydrochloride is sourced from PubChem (CID 154888603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).