5-[3-[3-(2-chloro-4-fluorophenoxy)azetidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine

C18H17ClFN5O2 — CID 11574636

IUPAC5-[3-[3-(2-chloro-4-fluorophenoxy)azetidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine
SMILESCOc1ccc(-n2c(C)nnc2N2CC(Oc3ccc(F)cc3Cl)C2)cn1
InChIInChI=1S/C18H17ClFN5O2/c1-11-22-23-18(25(11)13-4-6-17(26-2)21-8-13)24-9-14(10-24)27-16-5-3-12(20)7-15(16)19/h3-8,14H,9-10H2,1-2H3
InChIKeyMJXVEMJWXWSIKH-UHFFFAOYSA-N
MW389.82 g/mol
LogP3.04
Rot. Bonds5

About 5-[3-[3-(2-chloro-4-fluorophenoxy)azetidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine

5-[3-[3-(2-chloro-4-fluorophenoxy)azetidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine (PubChem CID 11574636) has the molecular formula C18H17ClFN5O2 and a molecular weight of 389.82 g/mol. Its IUPAC name is 5-[3-[3-(2-chloro-4-fluorophenoxy)azetidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine.

Molecular Properties

Compound Name5-[3-[3-(2-chloro-4-fluorophenoxy)azetidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine
PubChem CID11574636
Molecular FormulaC18H17ClFN5O2
Molecular Weight389.82 g/mol
Exact Mass389.11
IUPAC Name5-[3-[3-(2-chloro-4-fluorophenoxy)azetidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine
SMILESCOc1ccc(-n2c(C)nnc2N2CC(Oc3ccc(F)cc3Cl)C2)cn1
InChIInChI=1S/C18H17ClFN5O2/c1-11-22-23-18(25(11)13-4-6-17(26-2)21-8-13)24-9-14(10-24)27-16-5-3-12(20)7-15(16)19/h3-8,14H,9-10H2,1-2H3
InChIKeyMJXVEMJWXWSIKH-UHFFFAOYSA-N
XLogP3.04
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.82
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(2-chloro-4-fluorophenoxy)azetidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine?
The IUPAC name of 5-[3-[3-(2-chloro-4-fluorophenoxy)azetidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine (CID 11574636) is 5-[3-[3-(2-chloro-4-fluorophenoxy)azetidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine.
What is the SMILES notation for 5-[3-[3-(2-chloro-4-fluorophenoxy)azetidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine?
The canonical SMILES for 5-[3-[3-(2-chloro-4-fluorophenoxy)azetidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine is COc1ccc(-n2c(C)nnc2N2CC(Oc3ccc(F)cc3Cl)C2)cn1.
What is the InChIKey of 5-[3-[3-(2-chloro-4-fluorophenoxy)azetidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine?
The InChIKey is MJXVEMJWXWSIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5O2/c1-11-22-23-18(25(11)13-4-6-17(26-2)21-8-13)24-9-14(10-24)27-16-5-3-12(20)7-15(16)19/h3-8,14H,9-10H2,1-2H3.
What are the key properties of 5-[3-[3-(2-chloro-4-fluorophenoxy)azetidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine?
5-[3-[3-(2-chloro-4-fluorophenoxy)azetidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine has a molecular weight of 389.82 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-(2-chloro-4-fluorophenoxy)azetidin-1-yl]-5-methyl-1,2,4-triazol-4-yl]-2-methoxypyridine is sourced from PubChem (CID 11574636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).