4-benzyl-3-[1-[(2R)-1,4-dioxane-2-carbonyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one

C19H24N4O4 — CID 95558718

IUPAC4-benzyl-3-[1-[(2R)-1,4-dioxane-2-carbonyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESO=C([C@H]1COCCO1)N1CCC(c2n[nH]c(=O)n2Cc2ccccc2)CC1
InChIInChI=1S/C19H24N4O4/c24-18(16-13-26-10-11-27-16)22-8-6-15(7-9-22)17-20-21-19(25)23(17)12-14-4-2-1-3-5-14/h1-5,15-16H,6-13H2,(H,21,25)/t16-/m1/s1
InChIKeyVEHKATSAENTVQP-MRXNPFEDSA-N
MW372.43 g/mol
LogP0.74
Rot. Bonds4

About 4-benzyl-3-[1-[(2R)-1,4-dioxane-2-carbonyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one

4-benzyl-3-[1-[(2R)-1,4-dioxane-2-carbonyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one (PubChem CID 95558718) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is 4-benzyl-3-[1-[(2R)-1,4-dioxane-2-carbonyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-benzyl-3-[1-[(2R)-1,4-dioxane-2-carbonyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
PubChem CID95558718
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Name4-benzyl-3-[1-[(2R)-1,4-dioxane-2-carbonyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESO=C([C@H]1COCCO1)N1CCC(c2n[nH]c(=O)n2Cc2ccccc2)CC1
InChIInChI=1S/C19H24N4O4/c24-18(16-13-26-10-11-27-16)22-8-6-15(7-9-22)17-20-21-19(25)23(17)12-14-4-2-1-3-5-14/h1-5,15-16H,6-13H2,(H,21,25)/t16-/m1/s1
InChIKeyVEHKATSAENTVQP-MRXNPFEDSA-N
XLogP0.74
TPSA89.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-benzyl-3-[1-[(2R)-1,4-dioxane-2-carbonyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

4-benzyl-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 56877479
2-[4-(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]acetic acid
CID 56717514
3-[1-(3-amino-1H-pyrazole-5-carbonyl)piperidin-4-yl]-4-benzyl-1H-1,2,4-triazol-5-one
CID 56703305
4-benzyl-3-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 56870441
4-benzyl-3-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 56874620
4-[[4-(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile
CID 56861118
4-[(4-methoxyphenyl)methyl]-3-[1-(2-phenylbutanoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890620
4-[(4-fluorophenyl)methyl]-3-[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890574
3-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one
CID 91810146
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(2R)-1,4-dioxan-2-yl]methanone
CID 94164485
4-[(4-fluorophenyl)methyl]-3-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890579
4-[(4-fluorophenyl)methyl]-3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890592

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[1-[(2R)-1,4-dioxane-2-carbonyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-benzyl-3-[1-[(2R)-1,4-dioxane-2-carbonyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one (CID 95558718) is 4-benzyl-3-[1-[(2R)-1,4-dioxane-2-carbonyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-benzyl-3-[1-[(2R)-1,4-dioxane-2-carbonyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-benzyl-3-[1-[(2R)-1,4-dioxane-2-carbonyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one is O=C([C@H]1COCCO1)N1CCC(c2n[nH]c(=O)n2Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-3-[1-[(2R)-1,4-dioxane-2-carbonyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is VEHKATSAENTVQP-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H24N4O4/c24-18(16-13-26-10-11-27-16)22-8-6-15(7-9-22)17-20-21-19(25)23(17)12-14-4-2-1-3-5-14/h1-5,15-16H,6-13H2,(H,21,25)/t16-/m1/s1.
What are the key properties of 4-benzyl-3-[1-[(2R)-1,4-dioxane-2-carbonyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one?
4-benzyl-3-[1-[(2R)-1,4-dioxane-2-carbonyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 372.43 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[1-[(2R)-1,4-dioxane-2-carbonyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 95558718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).