5-[[1-[(2R)-2-methoxybutanoyl]piperidin-4-yl]methyl]-2-methyl-4-phenyl-1,2,4-triazol-3-one

C20H28N4O3 — CID 95201589

IUPAC5-[[1-[(2R)-2-methoxybutanoyl]piperidin-4-yl]methyl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
SMILESCC[C@@H](OC)C(=O)N1CCC(Cc2nn(C)c(=O)n2-c2ccccc2)CC1
InChIInChI=1S/C20H28N4O3/c1-4-17(27-3)19(25)23-12-10-15(11-13-23)14-18-21-22(2)20(26)24(18)16-8-6-5-7-9-16/h5-9,15,17H,4,10-14H2,1-3H3/t17-/m1/s1
InChIKeyGFGURFRXFNPING-QGZVFWFLSA-N
MW372.47 g/mol
LogP1.78
Rot. Bonds6

About 5-[[1-[(2R)-2-methoxybutanoyl]piperidin-4-yl]methyl]-2-methyl-4-phenyl-1,2,4-triazol-3-one

5-[[1-[(2R)-2-methoxybutanoyl]piperidin-4-yl]methyl]-2-methyl-4-phenyl-1,2,4-triazol-3-one (PubChem CID 95201589) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 5-[[1-[(2R)-2-methoxybutanoyl]piperidin-4-yl]methyl]-2-methyl-4-phenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[[1-[(2R)-2-methoxybutanoyl]piperidin-4-yl]methyl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
PubChem CID95201589
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name5-[[1-[(2R)-2-methoxybutanoyl]piperidin-4-yl]methyl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
SMILESCC[C@@H](OC)C(=O)N1CCC(Cc2nn(C)c(=O)n2-c2ccccc2)CC1
InChIInChI=1S/C20H28N4O3/c1-4-17(27-3)19(25)23-12-10-15(11-13-23)14-18-21-22(2)20(26)24(18)16-8-6-5-7-9-16/h5-9,15,17H,4,10-14H2,1-3H3/t17-/m1/s1
InChIKeyGFGURFRXFNPING-QGZVFWFLSA-N
XLogP1.78
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-[[1-[(2R)-2-methoxybutanoyl]piperidin-4-yl]methyl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 95198285
5-[[1-(2-imidazol-1-ylacetyl)piperidin-4-yl]methyl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 56710639
6-[4-[(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl]-1H-pyridin-2-one
CID 56714638
2-methyl-5-[[1-[2-[(1R)-2-oxocyclopentyl]acetyl]piperidin-4-yl]methyl]-4-phenyl-1,2,4-triazol-3-one
CID 95217436
2-methyl-5-[[1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl]methyl]-4-phenyl-1,2,4-triazol-3-one
CID 56719785
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
1-(4-aminopiperidin-1-yl)-2-methoxybutan-1-one
CID 119374175
1-[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-2-methoxy-2-phenylethanone
CID 70747389
1-(4-benzylpiperidin-1-yl)-2-bromobutan-1-one
CID 25219771
(2R)-1-(4-benzylpiperidin-1-yl)-2-(4-fluorophenoxy)butan-1-one
CID 28567351
1-(4-benzylpiperidin-1-yl)-2-(3-methylphenoxy)butan-1-one
CID 43904563
4-ethyl-5-[[1-(4-hydroxybenzoyl)piperidin-4-yl]methyl]-2-methyl-1,2,4-triazol-3-one
CID 56739249

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(2R)-2-methoxybutanoyl]piperidin-4-yl]methyl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[[1-[(2R)-2-methoxybutanoyl]piperidin-4-yl]methyl]-2-methyl-4-phenyl-1,2,4-triazol-3-one (CID 95201589) is 5-[[1-[(2R)-2-methoxybutanoyl]piperidin-4-yl]methyl]-2-methyl-4-phenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[[1-[(2R)-2-methoxybutanoyl]piperidin-4-yl]methyl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[[1-[(2R)-2-methoxybutanoyl]piperidin-4-yl]methyl]-2-methyl-4-phenyl-1,2,4-triazol-3-one is CC[C@@H](OC)C(=O)N1CCC(Cc2nn(C)c(=O)n2-c2ccccc2)CC1.
What is the InChIKey of 5-[[1-[(2R)-2-methoxybutanoyl]piperidin-4-yl]methyl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The InChIKey is GFGURFRXFNPING-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-4-17(27-3)19(25)23-12-10-15(11-13-23)14-18-21-22(2)20(26)24(18)16-8-6-5-7-9-16/h5-9,15,17H,4,10-14H2,1-3H3/t17-/m1/s1.
What are the key properties of 5-[[1-[(2R)-2-methoxybutanoyl]piperidin-4-yl]methyl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
5-[[1-[(2R)-2-methoxybutanoyl]piperidin-4-yl]methyl]-2-methyl-4-phenyl-1,2,4-triazol-3-one has a molecular weight of 372.47 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(2R)-2-methoxybutanoyl]piperidin-4-yl]methyl]-2-methyl-4-phenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 95201589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).