4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbut-2-enyl)piperidine

C20H33N5 — CID 72855572

About 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbut-2-enyl)piperidine

4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbut-2-enyl)piperidine (PubChem CID 72855572) has the molecular formula C20H33N5 and a molecular weight of 343.52 g/mol. Its IUPAC name is 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbut-2-enyl)piperidine.

Molecular Properties

• Compound Name: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbut-2-enyl)piperidine
• PubChem CID: 72855572
• Molecular Formula: C20H33N5
• Molecular Weight: 343.52 g/mol
• Exact Mass: 343.27
• IUPAC Name: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbut-2-enyl)piperidine
• SMILES: CC(C)=CCN1CCC(c2nnc(CN3CCCC3)n2C2CC2)CC1
• InChI: InChI=1S/C20H33N5/c1-16(2)7-12-23-13-8-17(9-14-23)20-22-21-19(25(20)18-5-6-18)15-24-10-3-4-11-24/h7,17-18H,3-6,8-15H2,1-2H3
• InChIKey: ALMCHFZKPYLLPN-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 37.19 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.52
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbut-2-enyl)piperidine?

The IUPAC name of 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbut-2-enyl)piperidine (CID 72855572) is 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbut-2-enyl)piperidine.

What is the SMILES notation for 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbut-2-enyl)piperidine?

The canonical SMILES for 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbut-2-enyl)piperidine is CC(C)=CCN1CCC(c2nnc(CN3CCCC3)n2C2CC2)CC1.

What is the InChIKey of 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbut-2-enyl)piperidine?

The InChIKey is ALMCHFZKPYLLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5/c1-16(2)7-12-23-13-8-17(9-14-23)20-22-21-19(25(20)18-5-6-18)15-24-10-3-4-11-24/h7,17-18H,3-6,8-15H2,1-2H3.

What are the key properties of 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbut-2-enyl)piperidine?

4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbut-2-enyl)piperidine has a molecular weight of 343.52 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbut-2-enyl)piperidine is sourced from PubChem (CID 72855572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).