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

C18H27N7 — CID 72876501

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

4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbut-2-enyl)piperidine (PubChem CID 72876501) has the molecular formula C18H27N7 and a molecular weight of 341.46 g/mol. Its IUPAC name is 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbut-2-enyl)piperidine.

Molecular Properties

• Compound Name: 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbut-2-enyl)piperidine
• PubChem CID: 72876501
• Molecular Formula: C18H27N7
• Molecular Weight: 341.46 g/mol
• Exact Mass: 341.23
• IUPAC Name: 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbut-2-enyl)piperidine
• SMILES: CC(C)=CCN1CCC(c2nnc(Cn3cncn3)n2C2CC2)CC1
• InChI: InChI=1S/C18H27N7/c1-14(2)5-8-23-9-6-15(7-10-23)18-22-21-17(25(18)16-3-4-16)11-24-13-19-12-20-24/h5,12-13,15-16H,3-4,6-11H2,1-2H3
• InChIKey: QKWCGVCSQYUVJW-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 64.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.46
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbut-2-enyl)piperidine?

The IUPAC name of 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbut-2-enyl)piperidine (CID 72876501) is 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbut-2-enyl)piperidine.

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

The canonical SMILES for 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbut-2-enyl)piperidine is CC(C)=CCN1CCC(c2nnc(Cn3cncn3)n2C2CC2)CC1.

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

The InChIKey is QKWCGVCSQYUVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7/c1-14(2)5-8-23-9-6-15(7-10-23)18-22-21-17(25(18)16-3-4-16)11-24-13-19-12-20-24/h5,12-13,15-16H,3-4,6-11H2,1-2H3.

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

4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbut-2-enyl)piperidine has a molecular weight of 341.46 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbut-2-enyl)piperidine is sourced from PubChem (CID 72876501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).