4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbut-2-enyl)piperidine

C18H28N6 — CID 72917015

IUPAC4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbut-2-enyl)piperidine
SMILESCCn1c(Cn2cccn2)nnc1C1CCN(CC=C(C)C)CC1
InChIInChI=1S/C18H28N6/c1-4-24-17(14-23-10-5-9-19-23)20-21-18(24)16-7-12-22(13-8-16)11-6-15(2)3/h5-6,9-10,16H,4,7-8,11-14H2,1-3H3
InChIKeyOULOADUTSWMXCG-UHFFFAOYSA-N
MW328.46 g/mol
LogP2.69
Rot. Bonds6

About 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbut-2-enyl)piperidine

4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbut-2-enyl)piperidine (PubChem CID 72917015) has the molecular formula C18H28N6 and a molecular weight of 328.46 g/mol. Its IUPAC name is 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbut-2-enyl)piperidine.

Molecular Properties

Compound Name4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbut-2-enyl)piperidine
PubChem CID72917015
Molecular FormulaC18H28N6
Molecular Weight328.46 g/mol
Exact Mass328.24
IUPAC Name4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbut-2-enyl)piperidine
SMILESCCn1c(Cn2cccn2)nnc1C1CCN(CC=C(C)C)CC1
InChIInChI=1S/C18H28N6/c1-4-24-17(14-23-10-5-9-19-23)20-21-18(24)16-7-12-22(13-8-16)11-6-15(2)3/h5-6,9-10,16H,4,7-8,11-14H2,1-3H3
InChIKeyOULOADUTSWMXCG-UHFFFAOYSA-N
XLogP2.69
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-methoxyethyl)piperidine
CID 72863312
2-[[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-4,6-dimethylpyrimidine
CID 72904501
4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(furan-2-ylmethyl)piperidine
CID 72853190
4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine
CID 72927494
propyl 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 72876935
(1-ethylpyrazol-3-yl)-[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 72908387
[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 72934320
(1-ethylpyrazol-4-yl)-[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 72891051
2-[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine
CID 72847894
4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbut-2-enyl)piperidine
CID 72876501
3-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-N-methylpropanamide
CID 72855840
4-[[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile
CID 72878939

Frequently Asked Questions

What is the IUPAC name of 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbut-2-enyl)piperidine?
The IUPAC name of 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbut-2-enyl)piperidine (CID 72917015) is 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbut-2-enyl)piperidine.
What is the SMILES notation for 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbut-2-enyl)piperidine?
The canonical SMILES for 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbut-2-enyl)piperidine is CCn1c(Cn2cccn2)nnc1C1CCN(CC=C(C)C)CC1.
What is the InChIKey of 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbut-2-enyl)piperidine?
The InChIKey is OULOADUTSWMXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6/c1-4-24-17(14-23-10-5-9-19-23)20-21-18(24)16-7-12-22(13-8-16)11-6-15(2)3/h5-6,9-10,16H,4,7-8,11-14H2,1-3H3.
What are the key properties of 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbut-2-enyl)piperidine?
4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbut-2-enyl)piperidine has a molecular weight of 328.46 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbut-2-enyl)piperidine is sourced from PubChem (CID 72917015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).