4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-[(E)-2-methylbut-2-enyl]piperidine

C17H26N6 — CID 72855544

IUPAC4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-[(E)-2-methylbut-2-enyl]piperidine
SMILESC/C=C(\C)CN1CCC(c2nnc(Cn3ccnc3)n2C)CC1
InChIInChI=1S/C17H26N6/c1-4-14(2)11-22-8-5-15(6-9-22)17-20-19-16(21(17)3)12-23-10-7-18-13-23/h4,7,10,13,15H,5-6,8-9,11-12H2,1-3H3/b14-4+
InChIKeySQNSTYZLCILHJH-LNKIKWGQSA-N
MW314.44 g/mol
LogP2.21
Rot. Bonds5

About 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-[(E)-2-methylbut-2-enyl]piperidine

4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-[(E)-2-methylbut-2-enyl]piperidine (PubChem CID 72855544) has the molecular formula C17H26N6 and a molecular weight of 314.44 g/mol. Its IUPAC name is 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-[(E)-2-methylbut-2-enyl]piperidine.

Molecular Properties

Compound Name4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-[(E)-2-methylbut-2-enyl]piperidine
PubChem CID72855544
Molecular FormulaC17H26N6
Molecular Weight314.44 g/mol
Exact Mass314.22
IUPAC Name4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-[(E)-2-methylbut-2-enyl]piperidine
SMILESC/C=C(\C)CN1CCC(c2nnc(Cn3ccnc3)n2C)CC1
InChIInChI=1S/C17H26N6/c1-4-14(2)11-22-8-5-15(6-9-22)17-20-19-16(21(17)3)12-23-10-7-18-13-23/h4,7,10,13,15H,5-6,8-9,11-12H2,1-3H3/b14-4+
InChIKeySQNSTYZLCILHJH-LNKIKWGQSA-N
XLogP2.21
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-[(E)-2-methylbut-2-enyl]piperidine with MolForge

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Related Compounds

3-[[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine
CID 72873695
2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]acetic acid
CID 72868361
(4-hydroxyphenyl)-[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 72876928
2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanamine
CID 72916662
4-[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-5-propan-2-ylpyrimidine
CID 72879170
4-[[(3R)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine
CID 97149770
(3S)-1-cycloheptyl-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
CID 97188602
cycloheptyl-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97191268
(2-amino-4-pyridinyl)-[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 72853064
1-[4-[(3R)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]piperidin-1-yl]ethanone
CID 97126821
1-(2,2-dimethylpropyl)-4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 72861259
1-[(E)-2-methyl-3-phenylprop-2-enyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 72894529

Frequently Asked Questions

What is the IUPAC name of 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-[(E)-2-methylbut-2-enyl]piperidine?
The IUPAC name of 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-[(E)-2-methylbut-2-enyl]piperidine (CID 72855544) is 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-[(E)-2-methylbut-2-enyl]piperidine.
What is the SMILES notation for 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-[(E)-2-methylbut-2-enyl]piperidine?
The canonical SMILES for 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-[(E)-2-methylbut-2-enyl]piperidine is C/C=C(\C)CN1CCC(c2nnc(Cn3ccnc3)n2C)CC1.
What is the InChIKey of 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-[(E)-2-methylbut-2-enyl]piperidine?
The InChIKey is SQNSTYZLCILHJH-LNKIKWGQSA-N. The full InChI is InChI=1S/C17H26N6/c1-4-14(2)11-22-8-5-15(6-9-22)17-20-19-16(21(17)3)12-23-10-7-18-13-23/h4,7,10,13,15H,5-6,8-9,11-12H2,1-3H3/b14-4+.
What are the key properties of 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-[(E)-2-methylbut-2-enyl]piperidine?
4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-[(E)-2-methylbut-2-enyl]piperidine has a molecular weight of 314.44 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-[(E)-2-methylbut-2-enyl]piperidine is sourced from PubChem (CID 72855544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).