1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyridin-2-ylethanone

C20H28N6O — CID 70730087

About 1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyridin-2-ylethanone

1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyridin-2-ylethanone (PubChem CID 70730087) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is 1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyridin-2-ylethanone.

Molecular Properties

• Compound Name: 1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyridin-2-ylethanone
• PubChem CID: 70730087
• Molecular Formula: C20H28N6O
• Molecular Weight: 368.49 g/mol
• Exact Mass: 368.23
• IUPAC Name: 1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyridin-2-ylethanone
• SMILES: Cn1c(CN2CCCC2)nnc1C1CCCN(C(=O)Cc2ccccn2)C1
• InChI: InChI=1S/C20H28N6O/c1-24-18(15-25-10-4-5-11-25)22-23-20(24)16-7-6-12-26(14-16)19(27)13-17-8-2-3-9-21-17/h2-3,8-9,16H,4-7,10-15H2,1H3
• InChIKey: PDZKGCOIPLJICR-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 67.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.49
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyridin-2-ylethanone?

The IUPAC name of 1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyridin-2-ylethanone (CID 70730087) is 1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyridin-2-ylethanone.

What is the SMILES notation for 1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyridin-2-ylethanone?

The canonical SMILES for 1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyridin-2-ylethanone is Cn1c(CN2CCCC2)nnc1C1CCCN(C(=O)Cc2ccccn2)C1.

What is the InChIKey of 1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyridin-2-ylethanone?

The InChIKey is PDZKGCOIPLJICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O/c1-24-18(15-25-10-4-5-11-25)22-23-20(24)16-7-6-12-26(14-16)19(27)13-17-8-2-3-9-21-17/h2-3,8-9,16H,4-7,10-15H2,1H3.

What are the key properties of 1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyridin-2-ylethanone?

1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyridin-2-ylethanone has a molecular weight of 368.49 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyridin-2-ylethanone is sourced from PubChem (CID 70730087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).