3-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidin-4-yl]methyl]-4-phenyl-1H-1,2,4-triazol-5-one

C20H24N4O3 — CID 56708911

IUPAC3-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidin-4-yl]methyl]-4-phenyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CC2CCN(Cc3ccc(CO)o3)CC2)n1-c1ccccc1
InChIInChI=1S/C20H24N4O3/c25-14-18-7-6-17(27-18)13-23-10-8-15(9-11-23)12-19-21-22-20(26)24(19)16-4-2-1-3-5-16/h1-7,15,25H,8-14H2,(H,22,26)
InChIKeyJKKGLWDDXGPSAF-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.10
Rot. Bonds6

About 3-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidin-4-yl]methyl]-4-phenyl-1H-1,2,4-triazol-5-one

3-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidin-4-yl]methyl]-4-phenyl-1H-1,2,4-triazol-5-one (PubChem CID 56708911) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 3-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidin-4-yl]methyl]-4-phenyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidin-4-yl]methyl]-4-phenyl-1H-1,2,4-triazol-5-one
PubChem CID56708911
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name3-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidin-4-yl]methyl]-4-phenyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CC2CCN(Cc3ccc(CO)o3)CC2)n1-c1ccccc1
InChIInChI=1S/C20H24N4O3/c25-14-18-7-6-17(27-18)13-23-10-8-15(9-11-23)12-19-21-22-20(26)24(19)16-4-2-1-3-5-16/h1-7,15,25H,8-14H2,(H,22,26)
InChIKeyJKKGLWDDXGPSAF-UHFFFAOYSA-N
XLogP2.10
TPSA87.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-[[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]methyl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 56748677
3-[[1-[(2R)-2-methoxybutanoyl]piperidin-4-yl]methyl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 95198285
4-phenyl-3-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 50966934
4-phenyl-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazol-5-one
CID 139238180
3-[2-[4-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethylamino]-1H-pyridazin-6-one
CID 54126675
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
4-(4-bromophenyl)-3-[[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 67355709
3-[4-[[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-carbonyl]-1H-pyridazin-6-one
CID 91628711
3-[[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one
CID 91628737
[5-[(4-cyclopropylpiperazin-1-yl)methyl]furan-2-yl]methanol
CID 112548808
2-methyl-5-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl]methyl]-4-phenyl-1,2,4-triazol-3-one
CID 56711505
4-(2-fluorophenyl)-3-[[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 91628661

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidin-4-yl]methyl]-4-phenyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidin-4-yl]methyl]-4-phenyl-1H-1,2,4-triazol-5-one (CID 56708911) is 3-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidin-4-yl]methyl]-4-phenyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidin-4-yl]methyl]-4-phenyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidin-4-yl]methyl]-4-phenyl-1H-1,2,4-triazol-5-one is O=c1[nH]nc(CC2CCN(Cc3ccc(CO)o3)CC2)n1-c1ccccc1.
What is the InChIKey of 3-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidin-4-yl]methyl]-4-phenyl-1H-1,2,4-triazol-5-one?
The InChIKey is JKKGLWDDXGPSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c25-14-18-7-6-17(27-18)13-23-10-8-15(9-11-23)12-19-21-22-20(26)24(19)16-4-2-1-3-5-16/h1-7,15,25H,8-14H2,(H,22,26).
What are the key properties of 3-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidin-4-yl]methyl]-4-phenyl-1H-1,2,4-triazol-5-one?
3-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidin-4-yl]methyl]-4-phenyl-1H-1,2,4-triazol-5-one has a molecular weight of 368.44 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidin-4-yl]methyl]-4-phenyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 56708911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).