3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(2-phenylethyl)piperidine

C21H28N6 — CID 72924066

IUPAC3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(2-phenylethyl)piperidine
SMILESCc1nccn1Cc1nnc(C2CCCN(CCc3ccccc3)C2)n1C
InChIInChI=1S/C21H28N6/c1-17-22-11-14-27(17)16-20-23-24-21(25(20)2)19-9-6-12-26(15-19)13-10-18-7-4-3-5-8-18/h3-5,7-8,11,14,19H,6,9-10,12-13,15-16H2,1-2H3
InChIKeyYRJIJWJRWSXQAH-UHFFFAOYSA-N
MW364.50 g/mol
LogP2.79
Rot. Bonds6

About 3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(2-phenylethyl)piperidine

3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(2-phenylethyl)piperidine (PubChem CID 72924066) has the molecular formula C21H28N6 and a molecular weight of 364.50 g/mol. Its IUPAC name is 3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(2-phenylethyl)piperidine.

Molecular Properties

Compound Name3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(2-phenylethyl)piperidine
PubChem CID72924066
Molecular FormulaC21H28N6
Molecular Weight364.50 g/mol
Exact Mass364.24
IUPAC Name3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(2-phenylethyl)piperidine
SMILESCc1nccn1Cc1nnc(C2CCCN(CCc3ccccc3)C2)n1C
InChIInChI=1S/C21H28N6/c1-17-22-11-14-27(17)16-20-23-24-21(25(20)2)19-9-6-12-26(15-19)13-10-18-7-4-3-5-8-18/h3-5,7-8,11,14,19H,6,9-10,12-13,15-16H2,1-2H3
InChIKeyYRJIJWJRWSXQAH-UHFFFAOYSA-N
XLogP2.79
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(3R)-3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine
CID 97210700
3-[[(3S)-3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine
CID 97205422
3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-phenylethyl)piperidine
CID 70727688
(3R)-1-(2-methoxyethyl)-3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine
CID 97201166
1-[[4-methyl-5-[(3S)-1-(2-phenylethyl)piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
CID 126434317
(3S)-1-[(5-methylfuran-2-yl)methyl]-3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine
CID 97192132
1-[2-(3-fluorophenyl)ethyl]-4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidine
CID 72883318
3-methyl-6-[(3R)-3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]pyridazine
CID 97208390
3-[[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine
CID 72888558
4-[[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine
CID 72934485
2-[(3R)-3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]pyrazine
CID 97154316
2-methoxy-1-[3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 72925022

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(2-phenylethyl)piperidine?
The IUPAC name of 3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(2-phenylethyl)piperidine (CID 72924066) is 3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(2-phenylethyl)piperidine.
What is the SMILES notation for 3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(2-phenylethyl)piperidine?
The canonical SMILES for 3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(2-phenylethyl)piperidine is Cc1nccn1Cc1nnc(C2CCCN(CCc3ccccc3)C2)n1C.
What is the InChIKey of 3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(2-phenylethyl)piperidine?
The InChIKey is YRJIJWJRWSXQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6/c1-17-22-11-14-27(17)16-20-23-24-21(25(20)2)19-9-6-12-26(15-19)13-10-18-7-4-3-5-8-18/h3-5,7-8,11,14,19H,6,9-10,12-13,15-16H2,1-2H3.
What are the key properties of 3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(2-phenylethyl)piperidine?
3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(2-phenylethyl)piperidine has a molecular weight of 364.50 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(2-phenylethyl)piperidine is sourced from PubChem (CID 72924066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).