3-ethoxy-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one

C12H20N4O2 — CID 90649290

IUPAC3-ethoxy-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one
SMILESCCOCCC(=O)N1CCCC(c2ncn[nH]2)C1
InChIInChI=1S/C12H20N4O2/c1-2-18-7-5-11(17)16-6-3-4-10(8-16)12-13-9-14-15-12/h9-10H,2-8H2,1H3,(H,13,14,15)
InChIKeyGYZZGOAYSXQRBY-UHFFFAOYSA-N
MW252.32 g/mol
LogP0.94
Rot. Bonds5

About 3-ethoxy-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one

3-ethoxy-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one (PubChem CID 90649290) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 3-ethoxy-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-ethoxy-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one
PubChem CID90649290
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name3-ethoxy-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one
SMILESCCOCCC(=O)N1CCCC(c2ncn[nH]2)C1
InChIInChI=1S/C12H20N4O2/c1-2-18-7-5-11(17)16-6-3-4-10(8-16)12-13-9-14-15-12/h9-10H,2-8H2,1H3,(H,13,14,15)
InChIKeyGYZZGOAYSXQRBY-UHFFFAOYSA-N
XLogP0.94
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-ethoxy-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-ethoxy-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one (CID 90649290) is 3-ethoxy-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-ethoxy-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-ethoxy-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one is CCOCCC(=O)N1CCCC(c2ncn[nH]2)C1.
What is the InChIKey of 3-ethoxy-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one?
The InChIKey is GYZZGOAYSXQRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-2-18-7-5-11(17)16-6-3-4-10(8-16)12-13-9-14-15-12/h9-10H,2-8H2,1H3,(H,13,14,15).
What are the key properties of 3-ethoxy-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one?
3-ethoxy-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one has a molecular weight of 252.32 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 90649290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).