4-ethyl-3-(1-pyrrolidin-1-ylethyl)-1H-1,2,4-triazol-5-one

C₁₀H₁₈N₄O — CID 50982700

About 4-ethyl-3-(1-pyrrolidin-1-ylethyl)-1H-1,2,4-triazol-5-one

4-ethyl-3-(1-pyrrolidin-1-ylethyl)-1H-1,2,4-triazol-5-one (PubChem CID 50982700) has the molecular formula C₁₀H₁₈N₄O and a molecular weight of 210.28 g/mol. Its IUPAC name is 4-ethyl-3-(1-pyrrolidin-1-ylethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

• Compound Name: 4-ethyl-3-(1-pyrrolidin-1-ylethyl)-1H-1,2,4-triazol-5-one
• PubChem CID: 50982700
• Molecular Formula: C₁₀H₁₈N₄O
• Molecular Weight: 210.28 g/mol
• Exact Mass: 210.15
• IUPAC Name: 4-ethyl-3-(1-pyrrolidin-1-ylethyl)-1H-1,2,4-triazol-5-one
• SMILES: CCn1c(C(C)N2CCCC2)n[nH]c1=O
• InChI: InChI=1S/C10H18N4O/c1-3-14-9(11-12-10(14)15)8(2)13-6-4-5-7-13/h8H,3-7H2,1-2H3,(H,12,15)
• InChIKey: JDNZHSOUIHCPNU-UHFFFAOYSA-N
• XLogP: 0.75
• TPSA: 53.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	210.28
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(1-pyrrolidin-1-ylethyl)-1H-1,2,4-triazol-5-one?

The IUPAC name of 4-ethyl-3-(1-pyrrolidin-1-ylethyl)-1H-1,2,4-triazol-5-one (CID 50982700) is 4-ethyl-3-(1-pyrrolidin-1-ylethyl)-1H-1,2,4-triazol-5-one.

What is the SMILES notation for 4-ethyl-3-(1-pyrrolidin-1-ylethyl)-1H-1,2,4-triazol-5-one?

The canonical SMILES for 4-ethyl-3-(1-pyrrolidin-1-ylethyl)-1H-1,2,4-triazol-5-one is CCn1c(C(C)N2CCCC2)n[nH]c1=O.

What is the InChIKey of 4-ethyl-3-(1-pyrrolidin-1-ylethyl)-1H-1,2,4-triazol-5-one?

The InChIKey is JDNZHSOUIHCPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O/c1-3-14-9(11-12-10(14)15)8(2)13-6-4-5-7-13/h8H,3-7H2,1-2H3,(H,12,15).

What are the key properties of 4-ethyl-3-(1-pyrrolidin-1-ylethyl)-1H-1,2,4-triazol-5-one?

4-ethyl-3-(1-pyrrolidin-1-ylethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 210.28 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-3-(1-pyrrolidin-1-ylethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50982700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 50982700 — identifiers, structure, computed properties (public domain)

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