4-ethoxy-4-methyl-1-pyridin-3-yl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one

C15H18N4O2 — CID 54137555

IUPAC4-ethoxy-4-methyl-1-pyridin-3-yl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
SMILESCCOC(C)(C)C(=O)C(=Cc1cccnc1)n1cncn1
InChIInChI=1S/C15H18N4O2/c1-4-21-15(2,3)14(20)13(19-11-17-10-18-19)8-12-6-5-7-16-9-12/h5-11H,4H2,1-3H3
InChIKeyNYUAQBBEITUIBV-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.06
Rot. Bonds6

About 4-ethoxy-4-methyl-1-pyridin-3-yl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one

4-ethoxy-4-methyl-1-pyridin-3-yl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one (PubChem CID 54137555) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 4-ethoxy-4-methyl-1-pyridin-3-yl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one.

Molecular Properties

Compound Name4-ethoxy-4-methyl-1-pyridin-3-yl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
PubChem CID54137555
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC Name4-ethoxy-4-methyl-1-pyridin-3-yl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
SMILESCCOC(C)(C)C(=O)C(=Cc1cccnc1)n1cncn1
InChIInChI=1S/C15H18N4O2/c1-4-21-15(2,3)14(20)13(19-11-17-10-18-19)8-12-6-5-7-16-9-12/h5-11H,4H2,1-3H3
InChIKeyNYUAQBBEITUIBV-UHFFFAOYSA-N
XLogP2.06
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-4-methyl-1-pyridin-3-yl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one?
The IUPAC name of 4-ethoxy-4-methyl-1-pyridin-3-yl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one (CID 54137555) is 4-ethoxy-4-methyl-1-pyridin-3-yl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one.
What is the SMILES notation for 4-ethoxy-4-methyl-1-pyridin-3-yl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one?
The canonical SMILES for 4-ethoxy-4-methyl-1-pyridin-3-yl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one is CCOC(C)(C)C(=O)C(=Cc1cccnc1)n1cncn1.
What is the InChIKey of 4-ethoxy-4-methyl-1-pyridin-3-yl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one?
The InChIKey is NYUAQBBEITUIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-4-21-15(2,3)14(20)13(19-11-17-10-18-19)8-12-6-5-7-16-9-12/h5-11H,4H2,1-3H3.
What are the key properties of 4-ethoxy-4-methyl-1-pyridin-3-yl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one?
4-ethoxy-4-methyl-1-pyridin-3-yl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one has a molecular weight of 286.33 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-4-methyl-1-pyridin-3-yl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one is sourced from PubChem (CID 54137555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).