4-ethyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one

C18H26N4O — CID 56861483

IUPAC4-ethyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCCn1c(CC2CCN(CCc3ccccc3)CC2)n[nH]c1=O
InChIInChI=1S/C18H26N4O/c1-2-22-17(19-20-18(22)23)14-16-9-12-21(13-10-16)11-8-15-6-4-3-5-7-15/h3-7,16H,2,8-14H2,1H3,(H,20,23)
InChIKeyPIHXFPNXFSSJJZ-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.09
Rot. Bonds6

About 4-ethyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one

4-ethyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 56861483) has the molecular formula C18H26N4O and a molecular weight of 314.43 g/mol. Its IUPAC name is 4-ethyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID56861483
Molecular FormulaC18H26N4O
Molecular Weight314.43 g/mol
Exact Mass314.21
IUPAC Name4-ethyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCCn1c(CC2CCN(CCc3ccccc3)CC2)n[nH]c1=O
InChIInChI=1S/C18H26N4O/c1-2-22-17(19-20-18(22)23)14-16-9-12-21(13-10-16)11-8-15-6-4-3-5-7-15/h3-7,16H,2,8-14H2,1H3,(H,20,23)
InChIKeyPIHXFPNXFSSJJZ-UHFFFAOYSA-N
XLogP2.09
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-ethyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

3-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 56879689
4-ethyl-3-[[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 56864149
4-ethyl-3-[[1-(1-phenyltetrazol-5-yl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 56876864
4-ethyl-3-[[1-[[5-[(2R)-oxan-2-yl]furan-2-yl]methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 95134772
1,4-bis(2-phenylethyl)piperidine
CID 86059939
1-[1-(2-phenylethyl)piperidin-4-yl]propan-2-one
CID 91066531
1-(2-phenylethyl)-4-propan-2-ylpiperidine
CID 18683008
3-[[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]methyl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 56748677
4-phenyl-1-(2-phenylethyl)piperidine
CID 54327803
4-ethyl-3-[[(3R)-1-[(3R)-5-oxo-1-phenylpyrrolidine-3-carbonyl]piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 100675396
1-[2-[4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 50963826
4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]-2H-phthalazin-1-one
CID 58188835

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one (CID 56861483) is 4-ethyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one is CCn1c(CC2CCN(CCc3ccccc3)CC2)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is PIHXFPNXFSSJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O/c1-2-22-17(19-20-18(22)23)14-16-9-12-21(13-10-16)11-8-15-6-4-3-5-7-15/h3-7,16H,2,8-14H2,1H3,(H,20,23).
What are the key properties of 4-ethyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
4-ethyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 314.43 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 56861483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).