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

C22H24N6O — CID 71793770

IUPAC5-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(Cc3nc4ccccc4[nH]3)CC2)n(-c2ccccc2)c1=O
InChIInChI=1S/C22H24N6O/c1-26-22(29)28(17-7-3-2-4-8-17)21(25-26)16-11-13-27(14-12-16)15-20-23-18-9-5-6-10-19(18)24-20/h2-10,16H,11-15H2,1H3,(H,23,24)
InChIKeyNDGSVCUSBACYBS-UHFFFAOYSA-N
MW388.48 g/mol
LogP2.83
Rot. Bonds4

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

5-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one (PubChem CID 71793770) has the molecular formula C22H24N6O and a molecular weight of 388.48 g/mol. Its IUPAC name is 5-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
PubChem CID71793770
Molecular FormulaC22H24N6O
Molecular Weight388.48 g/mol
Exact Mass388.20
IUPAC Name5-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(Cc3nc4ccccc4[nH]3)CC2)n(-c2ccccc2)c1=O
InChIInChI=1S/C22H24N6O/c1-26-22(29)28(17-7-3-2-4-8-17)21(25-26)16-11-13-27(14-12-16)15-20-23-18-9-5-6-10-19(18)24-20/h2-10,16H,11-15H2,1H3,(H,23,24)
InChIKeyNDGSVCUSBACYBS-UHFFFAOYSA-N
XLogP2.83
TPSA71.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

5-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-cyclopropyl-2-methyl-1,2,4-triazol-3-one
CID 90542901
N-methyl-2-[4-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide
CID 71793786
4-[(3S)-1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid
CID 95729737
2-[(4-benzylpiperidin-1-yl)methyl]-1H-benzimidazole;methane
CID 142062604
3-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one
CID 126941192
ethyl 2-[4-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetate
CID 71793801
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-(piperidin-1-ylmethyl)-1H-benzimidazole;dihydrochloride
CID 3063303
3-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 56879689
1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid
CID 121074357
1-(1H-benzimidazol-2-ylmethyl)-4-methylpiperidin-3-ol
CID 104926835
2-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126864812

Frequently Asked Questions

What is the IUPAC name of 5-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one (CID 71793770) is 5-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one is Cn1nc(C2CCN(Cc3nc4ccccc4[nH]3)CC2)n(-c2ccccc2)c1=O.
What is the InChIKey of 5-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The InChIKey is NDGSVCUSBACYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O/c1-26-22(29)28(17-7-3-2-4-8-17)21(25-26)16-11-13-27(14-12-16)15-20-23-18-9-5-6-10-19(18)24-20/h2-10,16H,11-15H2,1H3,(H,23,24).
What are the key properties of 5-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
5-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one has a molecular weight of 388.48 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 71793770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).