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

C21H30N6O — CID 56891519

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

3-(4-methyl-1,2,4-triazol-3-yl)-1-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 56891519) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is 3-(4-methyl-1,2,4-triazol-3-yl)-1-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(4-methyl-1,2,4-triazol-3-yl)-1-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]propan-1-one
• PubChem CID: 56891519
• Molecular Formula: C21H30N6O
• Molecular Weight: 382.51 g/mol
• Exact Mass: 382.25
• IUPAC Name: 3-(4-methyl-1,2,4-triazol-3-yl)-1-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]propan-1-one
• SMILES: Cn1cnnc1CCC(=O)N1CCC(C2CCN(Cc3cccnc3)CC2)C1
• InChI: InChI=1S/C21H30N6O/c1-25-16-23-24-20(25)4-5-21(28)27-12-8-19(15-27)18-6-10-26(11-7-18)14-17-3-2-9-22-13-17/h2-3,9,13,16,18-19H,4-8,10-12,14-15H2,1H3
• InChIKey: AZFPEDGCTCNRCP-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 67.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.51
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-(4-methyl-1,2,4-triazol-3-yl)-1-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]propan-1-one (CID 56891519) is 3-(4-methyl-1,2,4-triazol-3-yl)-1-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]propan-1-one.

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

The canonical SMILES for 3-(4-methyl-1,2,4-triazol-3-yl)-1-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]propan-1-one is Cn1cnnc1CCC(=O)N1CCC(C2CCN(Cc3cccnc3)CC2)C1.

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

The InChIKey is AZFPEDGCTCNRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O/c1-25-16-23-24-20(25)4-5-21(28)27-12-8-19(15-27)18-6-10-26(11-7-18)14-17-3-2-9-22-13-17/h2-3,9,13,16,18-19H,4-8,10-12,14-15H2,1H3.

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

3-(4-methyl-1,2,4-triazol-3-yl)-1-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 382.51 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methyl-1,2,4-triazol-3-yl)-1-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 56891519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).