1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one

C17H25N7O — CID 171153286

About 1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one

1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one (PubChem CID 171153286) has the molecular formula C17H25N7O and a molecular weight of 343.44 g/mol. Its IUPAC name is 1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one
• PubChem CID: 171153286
• Molecular Formula: C17H25N7O
• Molecular Weight: 343.44 g/mol
• Exact Mass: 343.21
• IUPAC Name: 1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one
• SMILES: CC=CCC(=O)N1CCC(c2nnc(Cn3cncn3)n2CC)CC1
• InChI: InChI=1S/C17H25N7O/c1-3-5-6-16(25)22-9-7-14(8-10-22)17-21-20-15(24(17)4-2)11-23-13-18-12-19-23/h3,5,12-14H,4,6-11H2,1-2H3
• InChIKey: NPBNWWGXLJGZHB-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 81.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.44
LogP ≤ 5	1.61
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 1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one?

The IUPAC name of 1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one (CID 171153286) is 1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one.

What is the SMILES notation for 1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one?

The canonical SMILES for 1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one is CC=CCC(=O)N1CCC(c2nnc(Cn3cncn3)n2CC)CC1.

What is the InChIKey of 1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one?

The InChIKey is NPBNWWGXLJGZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O/c1-3-5-6-16(25)22-9-7-14(8-10-22)17-21-20-15(24(17)4-2)11-23-13-18-12-19-23/h3,5,12-14H,4,6-11H2,1-2H3.

What are the key properties of 1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one?

1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one has a molecular weight of 343.44 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-3-en-1-one is sourced from PubChem (CID 171153286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).