(E)-1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]hex-3-en-1-one

C20H33N5O — CID 70725303

IUPAC(E)-1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]hex-3-en-1-one
SMILESCC/C=C/CC(=O)N1CCC(c2nnc(CN3CCCCC3)n2C)CC1
InChIInChI=1S/C20H33N5O/c1-3-4-6-9-19(26)25-14-10-17(11-15-25)20-22-21-18(23(20)2)16-24-12-7-5-8-13-24/h4,6,17H,3,5,7-16H2,1-2H3/b6-4+
InChIKeyJARBJXBIZCICPP-GQCTYLIASA-N
MW359.52 g/mol
LogP2.86
Rot. Bonds6

About (E)-1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]hex-3-en-1-one

(E)-1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]hex-3-en-1-one (PubChem CID 70725303) has the molecular formula C20H33N5O and a molecular weight of 359.52 g/mol. Its IUPAC name is (E)-1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]hex-3-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]hex-3-en-1-one
PubChem CID70725303
Molecular FormulaC20H33N5O
Molecular Weight359.52 g/mol
Exact Mass359.27
IUPAC Name(E)-1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]hex-3-en-1-one
SMILESCC/C=C/CC(=O)N1CCC(c2nnc(CN3CCCCC3)n2C)CC1
InChIInChI=1S/C20H33N5O/c1-3-4-6-9-19(26)25-14-10-17(11-15-25)20-22-21-18(23(20)2)16-24-12-7-5-8-13-24/h4,6,17H,3,5,7-16H2,1-2H3/b6-4+
InChIKeyJARBJXBIZCICPP-GQCTYLIASA-N
XLogP2.86
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E)-1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]hex-3-en-1-one with MolForge

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Related Compounds

4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-propionylpiperidine
CID 70761158
4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-pentanoylpiperidine
CID 70768720
3-[1-[(Z,2Z)-2-ethylidenehex-3-enyl]cyclopropyl]-4,5-dimethyl-1,2,4-triazole;1-(4-methylpiperidin-1-yl)ethanone
CID 143046829
2-methyl-1-[3-[1-(2-methylpropyl)piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
CID 177301979
1-[3-[1-(2-methylpropyl)piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
CID 177355038
cyclohex-3-en-1-yl-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone
CID 45803271
Cyclohex-3-en-1-yl-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 45815443
Cyclohex-3-en-1-yl-[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 53555116
cyclohex-3-en-1-yl-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 53587979
cyclohex-3-en-1-yl-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 53593824
2-cyclopent-2-en-1-yl-1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
CID 53601343
2-cyclopent-2-en-1-yl-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
CID 53616927

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]hex-3-en-1-one?
The IUPAC name of (E)-1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]hex-3-en-1-one (CID 70725303) is (E)-1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]hex-3-en-1-one.
What is the SMILES notation for (E)-1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]hex-3-en-1-one?
The canonical SMILES for (E)-1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]hex-3-en-1-one is CC/C=C/CC(=O)N1CCC(c2nnc(CN3CCCCC3)n2C)CC1.
What is the InChIKey of (E)-1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]hex-3-en-1-one?
The InChIKey is JARBJXBIZCICPP-GQCTYLIASA-N. The full InChI is InChI=1S/C20H33N5O/c1-3-4-6-9-19(26)25-14-10-17(11-15-25)20-22-21-18(23(20)2)16-24-12-7-5-8-13-24/h4,6,17H,3,5,7-16H2,1-2H3/b6-4+.
What are the key properties of (E)-1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]hex-3-en-1-one?
(E)-1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]hex-3-en-1-one has a molecular weight of 359.52 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]hex-3-en-1-one is sourced from PubChem (CID 70725303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).