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

C20H26N6 — CID 72871904

IUPAC4-[[1-benzyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine
SMILESCN1CCC(Cc2nc(-c3ccnn3C)n(Cc3ccccc3)n2)CC1
InChIInChI=1S/C20H26N6/c1-24-12-9-16(10-13-24)14-19-22-20(18-8-11-21-25(18)2)26(23-19)15-17-6-4-3-5-7-17/h3-8,11,16H,9-10,12-15H2,1-2H3
InChIKeyKCDZXRHRHYIGFZ-UHFFFAOYSA-N
MW350.47 g/mol
LogP2.61
Rot. Bonds5

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

4-[[1-benzyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine (PubChem CID 72871904) has the molecular formula C20H26N6 and a molecular weight of 350.47 g/mol. Its IUPAC name is 4-[[1-benzyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine.

Molecular Properties

Compound Name4-[[1-benzyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine
PubChem CID72871904
Molecular FormulaC20H26N6
Molecular Weight350.47 g/mol
Exact Mass350.22
IUPAC Name4-[[1-benzyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine
SMILESCN1CCC(Cc2nc(-c3ccnn3C)n(Cc3ccccc3)n2)CC1
InChIInChI=1S/C20H26N6/c1-24-12-9-16(10-13-24)14-19-22-20(18-8-11-21-25(18)2)26(23-19)15-17-6-4-3-5-7-17/h3-8,11,16H,9-10,12-15H2,1-2H3
InChIKeyKCDZXRHRHYIGFZ-UHFFFAOYSA-N
XLogP2.61
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.61
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-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine?
The IUPAC name of 4-[[1-benzyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine (CID 72871904) is 4-[[1-benzyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine.
What is the SMILES notation for 4-[[1-benzyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine?
The canonical SMILES for 4-[[1-benzyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine is CN1CCC(Cc2nc(-c3ccnn3C)n(Cc3ccccc3)n2)CC1.
What is the InChIKey of 4-[[1-benzyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine?
The InChIKey is KCDZXRHRHYIGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6/c1-24-12-9-16(10-13-24)14-19-22-20(18-8-11-21-25(18)2)26(23-19)15-17-6-4-3-5-7-17/h3-8,11,16H,9-10,12-15H2,1-2H3.
What are the key properties of 4-[[1-benzyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine?
4-[[1-benzyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine has a molecular weight of 350.47 g/mol, XLogP of 2.61, 5 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-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine is sourced from PubChem (CID 72871904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).