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

C19H21ClN4O3 — CID 11383683

IUPAC5-[3-(3-chloro-4-ethoxyphenyl)-5-(ethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
SMILESCCOCc1nnc(-c2ccc(OCC)c(Cl)c2)n1-c1ccc(OC)nc1
InChIInChI=1S/C19H21ClN4O3/c1-4-26-12-17-22-23-19(13-6-8-16(27-5-2)15(20)10-13)24(17)14-7-9-18(25-3)21-11-14/h6-11H,4-5,12H2,1-3H3
InChIKeyZXQHGXXTLCCYKU-UHFFFAOYSA-N
MW388.86 g/mol
LogP3.93
Rot. Bonds8

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

5-[3-(3-chloro-4-ethoxyphenyl)-5-(ethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine (PubChem CID 11383683) has the molecular formula C19H21ClN4O3 and a molecular weight of 388.86 g/mol. Its IUPAC name is 5-[3-(3-chloro-4-ethoxyphenyl)-5-(ethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine.

Molecular Properties

Compound Name5-[3-(3-chloro-4-ethoxyphenyl)-5-(ethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
PubChem CID11383683
Molecular FormulaC19H21ClN4O3
Molecular Weight388.86 g/mol
Exact Mass388.13
IUPAC Name5-[3-(3-chloro-4-ethoxyphenyl)-5-(ethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
SMILESCCOCc1nnc(-c2ccc(OCC)c(Cl)c2)n1-c1ccc(OC)nc1
InChIInChI=1S/C19H21ClN4O3/c1-4-26-12-17-22-23-19(13-6-8-16(27-5-2)15(20)10-13)24(17)14-7-9-18(25-3)21-11-14/h6-11H,4-5,12H2,1-3H3
InChIKeyZXQHGXXTLCCYKU-UHFFFAOYSA-N
XLogP3.93
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 53.93
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-(ethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?
The IUPAC name of 5-[3-(3-chloro-4-ethoxyphenyl)-5-(ethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine (CID 11383683) is 5-[3-(3-chloro-4-ethoxyphenyl)-5-(ethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine.
What is the SMILES notation for 5-[3-(3-chloro-4-ethoxyphenyl)-5-(ethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?
The canonical SMILES for 5-[3-(3-chloro-4-ethoxyphenyl)-5-(ethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine is CCOCc1nnc(-c2ccc(OCC)c(Cl)c2)n1-c1ccc(OC)nc1.
What is the InChIKey of 5-[3-(3-chloro-4-ethoxyphenyl)-5-(ethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?
The InChIKey is ZXQHGXXTLCCYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O3/c1-4-26-12-17-22-23-19(13-6-8-16(27-5-2)15(20)10-13)24(17)14-7-9-18(25-3)21-11-14/h6-11H,4-5,12H2,1-3H3.
What are the key properties of 5-[3-(3-chloro-4-ethoxyphenyl)-5-(ethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?
5-[3-(3-chloro-4-ethoxyphenyl)-5-(ethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine has a molecular weight of 388.86 g/mol, XLogP of 3.93, 8 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-(ethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine is sourced from PubChem (CID 11383683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).