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

C18H24N6O — CID 56879689

IUPAC3-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(CC2CCN(Cc3nc4ccccc4[nH]3)CC2)n[nH]c1=O
InChIInChI=1S/C18H24N6O/c1-2-24-17(21-22-18(24)25)11-13-7-9-23(10-8-13)12-16-19-14-5-3-4-6-15(14)20-16/h3-6,13H,2,7-12H2,1H3,(H,19,20)(H,22,25)
InChIKeyDJLWAZQEVNXTKR-UHFFFAOYSA-N
MW340.43 g/mol
LogP1.92
Rot. Bonds5

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

3-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 56879689) has the molecular formula C18H24N6O and a molecular weight of 340.43 g/mol. Its IUPAC name is 3-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID56879689
Molecular FormulaC18H24N6O
Molecular Weight340.43 g/mol
Exact Mass340.20
IUPAC Name3-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(CC2CCN(Cc3nc4ccccc4[nH]3)CC2)n[nH]c1=O
InChIInChI=1S/C18H24N6O/c1-2-24-17(21-22-18(24)25)11-13-7-9-23(10-8-13)12-16-19-14-5-3-4-6-15(14)20-16/h3-6,13H,2,7-12H2,1H3,(H,19,20)(H,22,25)
InChIKeyDJLWAZQEVNXTKR-UHFFFAOYSA-N
XLogP1.92
TPSA82.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-ethyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 56861483
2-[(4-benzylpiperidin-1-yl)methyl]-1H-benzimidazole;methane
CID 142062604
2-[(4-ethyl-1,4-diazepan-1-yl)methyl]-1H-benzimidazole
CID 142265346
4-ethyl-3-[[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 56864149
5-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-cyclopropyl-2-methyl-1,2,4-triazol-3-one
CID 90542901
1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid
CID 121074357
3-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one
CID 126941192
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
2-[[4-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-5-ethyl-1,3-oxazole
CID 138032898
5-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 71793770
2-[2-(4-propylpiperidin-1-yl)ethyl]-1H-benzimidazole
CID 22989602

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one (CID 56879689) is 3-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(CC2CCN(Cc3nc4ccccc4[nH]3)CC2)n[nH]c1=O.
What is the InChIKey of 3-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is DJLWAZQEVNXTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O/c1-2-24-17(21-22-18(24)25)11-13-7-9-23(10-8-13)12-16-19-14-5-3-4-6-15(14)20-16/h3-6,13H,2,7-12H2,1H3,(H,19,20)(H,22,25).
What are the key properties of 3-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one?
3-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 340.43 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 56879689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).