2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;hydrochloride

C19H25ClN6O2 — CID 154891629

IUPAC2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;hydrochloride
SMILESCCc1nc(Cn2nc(CC3CCNCC3)n(-c3ccccc3)c2=O)no1.Cl
InChIInChI=1S/C19H24N6O2.ClH/c1-2-18-21-16(23-27-18)13-24-19(26)25(15-6-4-3-5-7-15)17(22-24)12-14-8-10-20-11-9-14;/h3-7,14,20H,2,8-13H2,1H3;1H
InChIKeyOGZWSCMCQICZTK-UHFFFAOYSA-N
MW404.90 g/mol
LogP1.99
Rot. Bonds6

About 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;hydrochloride

2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;hydrochloride (PubChem CID 154891629) has the molecular formula C19H25ClN6O2 and a molecular weight of 404.90 g/mol. Its IUPAC name is 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;hydrochloride.

Molecular Properties

Compound Name2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;hydrochloride
PubChem CID154891629
Molecular FormulaC19H25ClN6O2
Molecular Weight404.90 g/mol
Exact Mass404.17
IUPAC Name2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;hydrochloride
SMILESCCc1nc(Cn2nc(CC3CCNCC3)n(-c3ccccc3)c2=O)no1.Cl
InChIInChI=1S/C19H24N6O2.ClH/c1-2-18-21-16(23-27-18)13-24-19(26)25(15-6-4-3-5-7-15)17(22-24)12-14-8-10-20-11-9-14;/h3-7,14,20H,2,8-13H2,1H3;1H
InChIKeyOGZWSCMCQICZTK-UHFFFAOYSA-N
XLogP1.99
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;hydrochloride with MolForge

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Related Compounds

4-ethyl-2-[[5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
CID 95553065
4-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;dihydrochloride
CID 154892633
3-(phenylsulfanylmethyl)-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
CID 79608667
5-(azepan-4-ylmethyl)-3-(2-phenylethyl)-1,2,4-oxadiazole;hydrochloride
CID 120834202
1-phenyl-2-(piperidin-4-ylmethyl)benzimidazole
CID 14012865
2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one;hydrochloride
CID 154888449
methyl 3-[5-oxo-4-phenyl-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-3-yl]propanoate
CID 67578787
2-[[4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol;hydrochloride
CID 154895788
5-ethyl-3-(piperidin-4-ylmethoxymethyl)-1,2,4-oxadiazole
CID 53414733
2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one
CID 56712803
2-(1,3-benzothiazol-2-ylmethyl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
CID 50956105
3-[5-(piperidin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]propanoic acid
CID 115077613

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;hydrochloride?
The IUPAC name of 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;hydrochloride (CID 154891629) is 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;hydrochloride.
What is the SMILES notation for 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;hydrochloride?
The canonical SMILES for 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;hydrochloride is CCc1nc(Cn2nc(CC3CCNCC3)n(-c3ccccc3)c2=O)no1.Cl.
What is the InChIKey of 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;hydrochloride?
The InChIKey is OGZWSCMCQICZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O2.ClH/c1-2-18-21-16(23-27-18)13-24-19(26)25(15-6-4-3-5-7-15)17(22-24)12-14-8-10-20-11-9-14;/h3-7,14,20H,2,8-13H2,1H3;1H.
What are the key properties of 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;hydrochloride?
2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;hydrochloride has a molecular weight of 404.90 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;hydrochloride is sourced from PubChem (CID 154891629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).