1-benzyl-2-[5-methyl-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]piperidine

C21H31N5 — CID 72904678

IUPAC1-benzyl-2-[5-methyl-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]piperidine
SMILESCc1nc(C2CCCCN2Cc2ccccc2)n(C2CCN(C)CC2)n1
InChIInChI=1S/C21H31N5/c1-17-22-21(26(23-17)19-11-14-24(2)15-12-19)20-10-6-7-13-25(20)16-18-8-4-3-5-9-18/h3-5,8-9,19-20H,6-7,10-16H2,1-2H3
InChIKeyUKMUYYMMUTWPFZ-UHFFFAOYSA-N
MW353.51 g/mol
LogP3.58
Rot. Bonds4

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

1-benzyl-2-[5-methyl-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]piperidine (PubChem CID 72904678) has the molecular formula C21H31N5 and a molecular weight of 353.51 g/mol. Its IUPAC name is 1-benzyl-2-[5-methyl-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name1-benzyl-2-[5-methyl-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]piperidine
PubChem CID72904678
Molecular FormulaC21H31N5
Molecular Weight353.51 g/mol
Exact Mass353.26
IUPAC Name1-benzyl-2-[5-methyl-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]piperidine
SMILESCc1nc(C2CCCCN2Cc2ccccc2)n(C2CCN(C)CC2)n1
InChIInChI=1S/C21H31N5/c1-17-22-21(26(23-17)19-11-14-24(2)15-12-19)20-10-6-7-13-25(20)16-18-8-4-3-5-9-18/h3-5,8-9,19-20H,6-7,10-16H2,1-2H3
InChIKeyUKMUYYMMUTWPFZ-UHFFFAOYSA-N
XLogP3.58
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[5-methyl-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 1-benzyl-2-[5-methyl-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]piperidine (CID 72904678) is 1-benzyl-2-[5-methyl-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 1-benzyl-2-[5-methyl-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 1-benzyl-2-[5-methyl-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]piperidine is Cc1nc(C2CCCCN2Cc2ccccc2)n(C2CCN(C)CC2)n1.
What is the InChIKey of 1-benzyl-2-[5-methyl-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]piperidine?
The InChIKey is UKMUYYMMUTWPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5/c1-17-22-21(26(23-17)19-11-14-24(2)15-12-19)20-10-6-7-13-25(20)16-18-8-4-3-5-9-18/h3-5,8-9,19-20H,6-7,10-16H2,1-2H3.
What are the key properties of 1-benzyl-2-[5-methyl-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]piperidine?
1-benzyl-2-[5-methyl-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]piperidine has a molecular weight of 353.51 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[5-methyl-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 72904678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).