5-[3-(4-ethoxy-3-methylphenyl)-5-(2-methoxyethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine

C21H26N4O4 — CID 11486351

IUPAC5-[3-(4-ethoxy-3-methylphenyl)-5-(2-methoxyethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
SMILESCCOc1ccc(-c2nnc(COCCOC)n2-c2ccc(OC)nc2)cc1C
InChIInChI=1S/C21H26N4O4/c1-5-29-18-8-6-16(12-15(18)2)21-24-23-19(14-28-11-10-26-3)25(21)17-7-9-20(27-4)22-13-17/h6-9,12-13H,5,10-11,14H2,1-4H3
InChIKeyWPIWHSNSOLUJGS-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.21
Rot. Bonds10

About 5-[3-(4-ethoxy-3-methylphenyl)-5-(2-methoxyethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine

5-[3-(4-ethoxy-3-methylphenyl)-5-(2-methoxyethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine (PubChem CID 11486351) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 5-[3-(4-ethoxy-3-methylphenyl)-5-(2-methoxyethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine.

Molecular Properties

Compound Name5-[3-(4-ethoxy-3-methylphenyl)-5-(2-methoxyethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
PubChem CID11486351
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name5-[3-(4-ethoxy-3-methylphenyl)-5-(2-methoxyethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
SMILESCCOc1ccc(-c2nnc(COCCOC)n2-c2ccc(OC)nc2)cc1C
InChIInChI=1S/C21H26N4O4/c1-5-29-18-8-6-16(12-15(18)2)21-24-23-19(14-28-11-10-26-3)25(21)17-7-9-20(27-4)22-13-17/h6-9,12-13H,5,10-11,14H2,1-4H3
InChIKeyWPIWHSNSOLUJGS-UHFFFAOYSA-N
XLogP3.21
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-ethoxy-3-methylphenyl)-5-(2-methoxyethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?
The IUPAC name of 5-[3-(4-ethoxy-3-methylphenyl)-5-(2-methoxyethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine (CID 11486351) is 5-[3-(4-ethoxy-3-methylphenyl)-5-(2-methoxyethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine.
What is the SMILES notation for 5-[3-(4-ethoxy-3-methylphenyl)-5-(2-methoxyethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?
The canonical SMILES for 5-[3-(4-ethoxy-3-methylphenyl)-5-(2-methoxyethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine is CCOc1ccc(-c2nnc(COCCOC)n2-c2ccc(OC)nc2)cc1C.
What is the InChIKey of 5-[3-(4-ethoxy-3-methylphenyl)-5-(2-methoxyethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?
The InChIKey is WPIWHSNSOLUJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-5-29-18-8-6-16(12-15(18)2)21-24-23-19(14-28-11-10-26-3)25(21)17-7-9-20(27-4)22-13-17/h6-9,12-13H,5,10-11,14H2,1-4H3.
What are the key properties of 5-[3-(4-ethoxy-3-methylphenyl)-5-(2-methoxyethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?
5-[3-(4-ethoxy-3-methylphenyl)-5-(2-methoxyethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine has a molecular weight of 398.46 g/mol, XLogP of 3.21, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-ethoxy-3-methylphenyl)-5-(2-methoxyethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine is sourced from PubChem (CID 11486351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).