5-[3-[3-(2-chlorophenoxy)azetidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine

C19H20ClN5O3 — CID 46225117

IUPAC5-[3-[3-(2-chlorophenoxy)azetidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
SMILESCOCc1nnc(N2CC(Oc3ccccc3Cl)C2)n1-c1ccc(OC)nc1
InChIInChI=1S/C19H20ClN5O3/c1-26-12-17-22-23-19(25(17)13-7-8-18(27-2)21-9-13)24-10-14(11-24)28-16-6-4-3-5-15(16)20/h3-9,14H,10-12H2,1-2H3
InChIKeyCRPOHCGFYLWZQB-UHFFFAOYSA-N
MW401.85 g/mol
LogP2.74
Rot. Bonds7

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

5-[3-[3-(2-chlorophenoxy)azetidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine (PubChem CID 46225117) has the molecular formula C19H20ClN5O3 and a molecular weight of 401.85 g/mol. Its IUPAC name is 5-[3-[3-(2-chlorophenoxy)azetidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine.

Molecular Properties

Compound Name5-[3-[3-(2-chlorophenoxy)azetidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
PubChem CID46225117
Molecular FormulaC19H20ClN5O3
Molecular Weight401.85 g/mol
Exact Mass401.13
IUPAC Name5-[3-[3-(2-chlorophenoxy)azetidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
SMILESCOCc1nnc(N2CC(Oc3ccccc3Cl)C2)n1-c1ccc(OC)nc1
InChIInChI=1S/C19H20ClN5O3/c1-26-12-17-22-23-19(25(17)13-7-8-18(27-2)21-9-13)24-10-14(11-24)28-16-6-4-3-5-15(16)20/h3-9,14H,10-12H2,1-2H3
InChIKeyCRPOHCGFYLWZQB-UHFFFAOYSA-N
XLogP2.74
TPSA74.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(2-chlorophenoxy)azetidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?
The IUPAC name of 5-[3-[3-(2-chlorophenoxy)azetidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine (CID 46225117) is 5-[3-[3-(2-chlorophenoxy)azetidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine.
What is the SMILES notation for 5-[3-[3-(2-chlorophenoxy)azetidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?
The canonical SMILES for 5-[3-[3-(2-chlorophenoxy)azetidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine is COCc1nnc(N2CC(Oc3ccccc3Cl)C2)n1-c1ccc(OC)nc1.
What is the InChIKey of 5-[3-[3-(2-chlorophenoxy)azetidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?
The InChIKey is CRPOHCGFYLWZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O3/c1-26-12-17-22-23-19(25(17)13-7-8-18(27-2)21-9-13)24-10-14(11-24)28-16-6-4-3-5-15(16)20/h3-9,14H,10-12H2,1-2H3.
What are the key properties of 5-[3-[3-(2-chlorophenoxy)azetidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine?
5-[3-[3-(2-chlorophenoxy)azetidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine has a molecular weight of 401.85 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-(2-chlorophenoxy)azetidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine is sourced from PubChem (CID 46225117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).