1-[2-[4-(diethoxymethyl)triazol-1-yl]ethyl]pyridin-2-one

C14H20N4O3 — CID 82899913

IUPAC1-[2-[4-(diethoxymethyl)triazol-1-yl]ethyl]pyridin-2-one
SMILESCCOC(OCC)c1cn(CCn2ccccc2=O)nn1
InChIInChI=1S/C14H20N4O3/c1-3-20-14(21-4-2)12-11-18(16-15-12)10-9-17-8-6-5-7-13(17)19/h5-8,11,14H,3-4,9-10H2,1-2H3
InChIKeyHNLKJYYLTQPNAN-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.21
Rot. Bonds8

About 1-[2-[4-(diethoxymethyl)triazol-1-yl]ethyl]pyridin-2-one

1-[2-[4-(diethoxymethyl)triazol-1-yl]ethyl]pyridin-2-one (PubChem CID 82899913) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 1-[2-[4-(diethoxymethyl)triazol-1-yl]ethyl]pyridin-2-one.

Molecular Properties

Compound Name1-[2-[4-(diethoxymethyl)triazol-1-yl]ethyl]pyridin-2-one
PubChem CID82899913
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name1-[2-[4-(diethoxymethyl)triazol-1-yl]ethyl]pyridin-2-one
SMILESCCOC(OCC)c1cn(CCn2ccccc2=O)nn1
InChIInChI=1S/C14H20N4O3/c1-3-20-14(21-4-2)12-11-18(16-15-12)10-9-17-8-6-5-7-13(17)19/h5-8,11,14H,3-4,9-10H2,1-2H3
InChIKeyHNLKJYYLTQPNAN-UHFFFAOYSA-N
XLogP1.21
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(diethoxymethyl)triazol-1-yl]ethyl]pyridin-2-one?
The IUPAC name of 1-[2-[4-(diethoxymethyl)triazol-1-yl]ethyl]pyridin-2-one (CID 82899913) is 1-[2-[4-(diethoxymethyl)triazol-1-yl]ethyl]pyridin-2-one.
What is the SMILES notation for 1-[2-[4-(diethoxymethyl)triazol-1-yl]ethyl]pyridin-2-one?
The canonical SMILES for 1-[2-[4-(diethoxymethyl)triazol-1-yl]ethyl]pyridin-2-one is CCOC(OCC)c1cn(CCn2ccccc2=O)nn1.
What is the InChIKey of 1-[2-[4-(diethoxymethyl)triazol-1-yl]ethyl]pyridin-2-one?
The InChIKey is HNLKJYYLTQPNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-3-20-14(21-4-2)12-11-18(16-15-12)10-9-17-8-6-5-7-13(17)19/h5-8,11,14H,3-4,9-10H2,1-2H3.
What are the key properties of 1-[2-[4-(diethoxymethyl)triazol-1-yl]ethyl]pyridin-2-one?
1-[2-[4-(diethoxymethyl)triazol-1-yl]ethyl]pyridin-2-one has a molecular weight of 292.34 g/mol, XLogP of 1.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(diethoxymethyl)triazol-1-yl]ethyl]pyridin-2-one is sourced from PubChem (CID 82899913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).