4-[[1-benzyl-5-[2-(5-methylpyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine

C22H30N6 — CID 72855043

IUPAC4-[[1-benzyl-5-[2-(5-methylpyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine
SMILESCc1ccnn1CCc1nc(CC2CCN(C)CC2)nn1Cc1ccccc1
InChIInChI=1S/C22H30N6/c1-18-8-12-23-27(18)15-11-22-24-21(16-19-9-13-26(2)14-10-19)25-28(22)17-20-6-4-3-5-7-20/h3-8,12,19H,9-11,13-17H2,1-2H3
InChIKeyYLUGAIMCZSJRNS-UHFFFAOYSA-N
MW378.52 g/mol
LogP2.96
Rot. Bonds7

About 4-[[1-benzyl-5-[2-(5-methylpyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine

4-[[1-benzyl-5-[2-(5-methylpyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine (PubChem CID 72855043) has the molecular formula C22H30N6 and a molecular weight of 378.52 g/mol. Its IUPAC name is 4-[[1-benzyl-5-[2-(5-methylpyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine.

Molecular Properties

Compound Name4-[[1-benzyl-5-[2-(5-methylpyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine
PubChem CID72855043
Molecular FormulaC22H30N6
Molecular Weight378.52 g/mol
Exact Mass378.25
IUPAC Name4-[[1-benzyl-5-[2-(5-methylpyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine
SMILESCc1ccnn1CCc1nc(CC2CCN(C)CC2)nn1Cc1ccccc1
InChIInChI=1S/C22H30N6/c1-18-8-12-23-27(18)15-11-22-24-21(16-19-9-13-26(2)14-10-19)25-28(22)17-20-6-4-3-5-7-20/h3-8,12,19H,9-11,13-17H2,1-2H3
InChIKeyYLUGAIMCZSJRNS-UHFFFAOYSA-N
XLogP2.96
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-benzyl-5-[2-(5-methylpyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine?
The IUPAC name of 4-[[1-benzyl-5-[2-(5-methylpyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine (CID 72855043) is 4-[[1-benzyl-5-[2-(5-methylpyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine.
What is the SMILES notation for 4-[[1-benzyl-5-[2-(5-methylpyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine?
The canonical SMILES for 4-[[1-benzyl-5-[2-(5-methylpyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine is Cc1ccnn1CCc1nc(CC2CCN(C)CC2)nn1Cc1ccccc1.
What is the InChIKey of 4-[[1-benzyl-5-[2-(5-methylpyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine?
The InChIKey is YLUGAIMCZSJRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6/c1-18-8-12-23-27(18)15-11-22-24-21(16-19-9-13-26(2)14-10-19)25-28(22)17-20-6-4-3-5-7-20/h3-8,12,19H,9-11,13-17H2,1-2H3.
What are the key properties of 4-[[1-benzyl-5-[2-(5-methylpyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine?
4-[[1-benzyl-5-[2-(5-methylpyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine has a molecular weight of 378.52 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-benzyl-5-[2-(5-methylpyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine is sourced from PubChem (CID 72855043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).