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

C17H28N6O — CID 56712006

IUPAC4-ethyl-5-[1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCCc1nc(CN2CCCC(c3nn(C)c(=O)n3CC)C2)c(C)[nH]1
InChIInChI=1S/C17H28N6O/c1-5-15-18-12(3)14(19-15)11-22-9-7-8-13(10-22)16-20-21(4)17(24)23(16)6-2/h13H,5-11H2,1-4H3,(H,18,19)
InChIKeyQHLHCGYXJVMRHA-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.58
Rot. Bonds5

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

4-ethyl-5-[1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one (PubChem CID 56712006) has the molecular formula C17H28N6O and a molecular weight of 332.45 g/mol. Its IUPAC name is 4-ethyl-5-[1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-5-[1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
PubChem CID56712006
Molecular FormulaC17H28N6O
Molecular Weight332.45 g/mol
Exact Mass332.23
IUPAC Name4-ethyl-5-[1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCCc1nc(CN2CCCC(c3nn(C)c(=O)n3CC)C2)c(C)[nH]1
InChIInChI=1S/C17H28N6O/c1-5-15-18-12(3)14(19-15)11-22-9-7-8-13(10-22)16-20-21(4)17(24)23(16)6-2/h13H,5-11H2,1-4H3,(H,18,19)
InChIKeyQHLHCGYXJVMRHA-UHFFFAOYSA-N
XLogP1.58
TPSA71.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3H-1,2,4-Triazolo(3,4-i)purine-3,5(2H)-dione, 6,7-dihydro-8-cyclopentyl-6-propyl-
CID 135702817
2-[2-(dimethylamino)ethyl]-4-ethyl-5-[(3S)-1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl]-1,2,4-triazol-3-one
CID 95192232
1-cyclopentyl-3-[2-[(3R)-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]ethyl]urea
CID 95222401
2-[2-(dimethylamino)ethyl]-4-ethyl-5-{1-[(4-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 56702929
1-tert-butyl-3-[[1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]methyl]urea
CID 56749862
5-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]piperidin-3-yl}-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 56756817
N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-2-piperidin-1-ylethanamine
CID 45199949
4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-1-isobutyl-3-methylpiperazin-2-one
CID 50976932
N-({1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}methyl)-3-methylbut-2-enamide
CID 56710396
5-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 56721860
N,N-diethyl-4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
CID 56739879
N-ethyl-N'-({1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}methyl)urea
CID 56742859

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-[1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-5-[1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one (CID 56712006) is 4-ethyl-5-[1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-5-[1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-5-[1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one is CCc1nc(CN2CCCC(c3nn(C)c(=O)n3CC)C2)c(C)[nH]1.
What is the InChIKey of 4-ethyl-5-[1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one?
The InChIKey is QHLHCGYXJVMRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O/c1-5-15-18-12(3)14(19-15)11-22-9-7-8-13(10-22)16-20-21(4)17(24)23(16)6-2/h13H,5-11H2,1-4H3,(H,18,19).
What are the key properties of 4-ethyl-5-[1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one?
4-ethyl-5-[1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one has a molecular weight of 332.45 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-[1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 56712006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).