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

C20H21N7O2 — CID 44579442

IUPAC5-[3-(4-ethoxy-3-methylphenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
SMILESCCOc1ccc(-c2nnc(Cn3nccn3)n2-c2ccc(OC)nc2)cc1C
InChIInChI=1S/C20H21N7O2/c1-4-29-17-7-5-15(11-14(17)2)20-25-24-18(13-26-22-9-10-23-26)27(20)16-6-8-19(28-3)21-12-16/h5-12H,4,13H2,1-3H3
InChIKeyFMJAMEXUMLPVCZ-UHFFFAOYSA-N
MW391.44 g/mol
LogP2.68
Rot. Bonds7

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

5-[3-(4-ethoxy-3-methylphenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine (PubChem CID 44579442) has the molecular formula C20H21N7O2 and a molecular weight of 391.44 g/mol. Its IUPAC name is 5-[3-(4-ethoxy-3-methylphenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine.

Molecular Properties

Compound Name5-[3-(4-ethoxy-3-methylphenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
PubChem CID44579442
Molecular FormulaC20H21N7O2
Molecular Weight391.44 g/mol
Exact Mass391.18
IUPAC Name5-[3-(4-ethoxy-3-methylphenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
SMILESCCOc1ccc(-c2nnc(Cn3nccn3)n2-c2ccc(OC)nc2)cc1C
InChIInChI=1S/C20H21N7O2/c1-4-29-17-7-5-15(11-14(17)2)20-25-24-18(13-26-22-9-10-23-26)27(20)16-6-8-19(28-3)21-12-16/h5-12H,4,13H2,1-3H3
InChIKeyFMJAMEXUMLPVCZ-UHFFFAOYSA-N
XLogP2.68
TPSA92.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[3-(4-ethoxy-3-methylphenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine with MolForge

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Related Compounds

1-Methyl-2-[4-(1-methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxymethyl]-1H-benzoimidazole
CID 23648644
3-[3-(4-Imidazol-1-yl-phenoxy)-propyl]-pyridine
CID 44341278
1-[5-[4-(2-Ethyltetrazol-5-yl)phenoxy]-3-methyl-pentyl]-3-(4-pyridyl)imidazolidin-2-one
CID 5278489
5-(3-(4-(3,5-difluoro-2-methylphenoxy)piperidin-1-yl)-5-methyl-4H-1,2,4-triazol-4-yl)-2-methoxypyridine
CID 46225048
10-[(1R)-1-(4-tert-butylpiperazin-1-yl)ethyl]-9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
CID 68312763
3,6-Bis(4-propan-2-yloxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 134179263
3,6-Bis(4-propan-2-yloxyphenyl)imidazo[1,2-b]pyridazine
CID 134179384
6-(3-Methyl-4-propan-2-yloxyphenyl)-3-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 134179850
US10399985, Example 35
CID 118278137
US10399985, Example 32
CID 118278218
US10399985, Example 38
CID 118288258
1-[3-Methyl-5-[4-(2-methyltetrazol-5-yl)phenoxy]pentyl]-3-(4-pyridyl)imidazolidin-2-one
CID 5278488

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-ethoxy-3-methylphenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?
The IUPAC name of 5-[3-(4-ethoxy-3-methylphenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine (CID 44579442) is 5-[3-(4-ethoxy-3-methylphenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine.
What is the SMILES notation for 5-[3-(4-ethoxy-3-methylphenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?
The canonical SMILES for 5-[3-(4-ethoxy-3-methylphenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine is CCOc1ccc(-c2nnc(Cn3nccn3)n2-c2ccc(OC)nc2)cc1C.
What is the InChIKey of 5-[3-(4-ethoxy-3-methylphenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?
The InChIKey is FMJAMEXUMLPVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2/c1-4-29-17-7-5-15(11-14(17)2)20-25-24-18(13-26-22-9-10-23-26)27(20)16-6-8-19(28-3)21-12-16/h5-12H,4,13H2,1-3H3.
What are the key properties of 5-[3-(4-ethoxy-3-methylphenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?
5-[3-(4-ethoxy-3-methylphenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine has a molecular weight of 391.44 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-ethoxy-3-methylphenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine is sourced from PubChem (CID 44579442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).