5-[3-(3-chloro-4-ethoxyphenyl)-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine

C18H19ClN4O3 — CID 44579441

IUPAC5-[3-(3-chloro-4-ethoxyphenyl)-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
SMILESCCOc1ccc(-c2nnc(COC)n2-c2ccc(OC)nc2)cc1Cl
InChIInChI=1S/C18H19ClN4O3/c1-4-26-15-7-5-12(9-14(15)19)18-22-21-16(11-24-2)23(18)13-6-8-17(25-3)20-10-13/h5-10H,4,11H2,1-3H3
InChIKeyATFKUEIQKWUBJO-UHFFFAOYSA-N
MW374.83 g/mol
LogP3.54
Rot. Bonds7

About 5-[3-(3-chloro-4-ethoxyphenyl)-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine

5-[3-(3-chloro-4-ethoxyphenyl)-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine (PubChem CID 44579441) has the molecular formula C18H19ClN4O3 and a molecular weight of 374.83 g/mol. Its IUPAC name is 5-[3-(3-chloro-4-ethoxyphenyl)-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine.

Molecular Properties

Compound Name5-[3-(3-chloro-4-ethoxyphenyl)-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
PubChem CID44579441
Molecular FormulaC18H19ClN4O3
Molecular Weight374.83 g/mol
Exact Mass374.11
IUPAC Name5-[3-(3-chloro-4-ethoxyphenyl)-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
SMILESCCOc1ccc(-c2nnc(COC)n2-c2ccc(OC)nc2)cc1Cl
InChIInChI=1S/C18H19ClN4O3/c1-4-26-15-7-5-12(9-14(15)19)18-22-21-16(11-24-2)23(18)13-6-8-17(25-3)20-10-13/h5-10H,4,11H2,1-3H3
InChIKeyATFKUEIQKWUBJO-UHFFFAOYSA-N
XLogP3.54
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.83
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-chloro-4-ethoxyphenyl)-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?
The IUPAC name of 5-[3-(3-chloro-4-ethoxyphenyl)-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine (CID 44579441) is 5-[3-(3-chloro-4-ethoxyphenyl)-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine.
What is the SMILES notation for 5-[3-(3-chloro-4-ethoxyphenyl)-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?
The canonical SMILES for 5-[3-(3-chloro-4-ethoxyphenyl)-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine is CCOc1ccc(-c2nnc(COC)n2-c2ccc(OC)nc2)cc1Cl.
What is the InChIKey of 5-[3-(3-chloro-4-ethoxyphenyl)-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?
The InChIKey is ATFKUEIQKWUBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O3/c1-4-26-15-7-5-12(9-14(15)19)18-22-21-16(11-24-2)23(18)13-6-8-17(25-3)20-10-13/h5-10H,4,11H2,1-3H3.
What are the key properties of 5-[3-(3-chloro-4-ethoxyphenyl)-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?
5-[3-(3-chloro-4-ethoxyphenyl)-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine has a molecular weight of 374.83 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-chloro-4-ethoxyphenyl)-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine is sourced from PubChem (CID 44579441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).