4-benzyl-3-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one

C18H22N6O — CID 56874620

IUPAC4-benzyl-3-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(C2CCN(Cc3cnc[nH]3)CC2)n1Cc1ccccc1
InChIInChI=1S/C18H22N6O/c25-18-22-21-17(24(18)11-14-4-2-1-3-5-14)15-6-8-23(9-7-15)12-16-10-19-13-20-16/h1-5,10,13,15H,6-9,11-12H2,(H,19,20)(H,22,25)
InChIKeyVZAPBBHHHVCUPY-UHFFFAOYSA-N
MW338.41 g/mol
LogP1.72
Rot. Bonds5

About 4-benzyl-3-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one

4-benzyl-3-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (PubChem CID 56874620) has the molecular formula C18H22N6O and a molecular weight of 338.41 g/mol. Its IUPAC name is 4-benzyl-3-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-benzyl-3-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
PubChem CID56874620
Molecular FormulaC18H22N6O
Molecular Weight338.41 g/mol
Exact Mass338.19
IUPAC Name4-benzyl-3-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(C2CCN(Cc3cnc[nH]3)CC2)n1Cc1ccccc1
InChIInChI=1S/C18H22N6O/c25-18-22-21-17(24(18)11-14-4-2-1-3-5-14)15-6-8-23(9-7-15)12-16-10-19-13-20-16/h1-5,10,13,15H,6-9,11-12H2,(H,19,20)(H,22,25)
InChIKeyVZAPBBHHHVCUPY-UHFFFAOYSA-N
XLogP1.72
TPSA82.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[4-(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]acetic acid
CID 56717514
4-[[4-(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile
CID 56861118
4-benzyl-1-(1H-imidazol-5-ylmethyl)piperidine
CID 141030931
4-benzyl-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 56877479
1-benzyl-4-(1H-imidazol-5-ylmethyl)piperidine
CID 11327520
4-benzyl-3-[1-(7H-purin-6-yl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 56709371
4-benzyl-3-[1-[(2R)-1,4-dioxane-2-carbonyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 95558718
3-[1-(3-amino-1H-pyrazole-5-carbonyl)piperidin-4-yl]-4-benzyl-1H-1,2,4-triazol-5-one
CID 56703305
3-cyclopropyl-4-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-5-one
CID 50956393
1-(1H-imidazol-5-ylmethyl)-4-(3-phenylpropyl)-1,4-diazepane
CID 56917910
4-benzyl-3-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 56870441
3-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110084269

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-benzyl-3-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (CID 56874620) is 4-benzyl-3-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-benzyl-3-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-benzyl-3-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is O=c1[nH]nc(C2CCN(Cc3cnc[nH]3)CC2)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is VZAPBBHHHVCUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O/c25-18-22-21-17(24(18)11-14-4-2-1-3-5-14)15-6-8-23(9-7-15)12-16-10-19-13-20-16/h1-5,10,13,15H,6-9,11-12H2,(H,19,20)(H,22,25).
What are the key properties of 4-benzyl-3-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
4-benzyl-3-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 338.41 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 56874620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).