3-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-4-[5-(5-fluoro-3-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]morpholine

C21H18ClFN6O2 — CID 11328151

IUPAC3-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-4-[5-(5-fluoro-3-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]morpholine
SMILESCn1c(-c2cncc(F)c2)nnc1N1CCOCC1c1cc(-c2cccc(Cl)c2)on1
InChIInChI=1S/C21H18ClFN6O2/c1-28-20(14-8-16(23)11-24-10-14)25-26-21(28)29-5-6-30-12-18(29)17-9-19(31-27-17)13-3-2-4-15(22)7-13/h2-4,7-11,18H,5-6,12H2,1H3
InChIKeyYKHJNPPOTOPVSL-UHFFFAOYSA-N
MW440.87 g/mol
LogP3.90
Rot. Bonds4

About 3-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-4-[5-(5-fluoro-3-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]morpholine

3-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-4-[5-(5-fluoro-3-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]morpholine (PubChem CID 11328151) has the molecular formula C21H18ClFN6O2 and a molecular weight of 440.87 g/mol. Its IUPAC name is 3-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-4-[5-(5-fluoro-3-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name3-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-4-[5-(5-fluoro-3-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]morpholine
PubChem CID11328151
Molecular FormulaC21H18ClFN6O2
Molecular Weight440.87 g/mol
Exact Mass440.12
IUPAC Name3-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-4-[5-(5-fluoro-3-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]morpholine
SMILESCn1c(-c2cncc(F)c2)nnc1N1CCOCC1c1cc(-c2cccc(Cl)c2)on1
InChIInChI=1S/C21H18ClFN6O2/c1-28-20(14-8-16(23)11-24-10-14)25-26-21(28)29-5-6-30-12-18(29)17-9-19(31-27-17)13-3-2-4-15(22)7-13/h2-4,7-11,18H,5-6,12H2,1H3
InChIKeyYKHJNPPOTOPVSL-UHFFFAOYSA-N
XLogP3.90
TPSA82.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.87
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-4-[5-(5-fluoro-3-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 3-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-4-[5-(5-fluoro-3-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]morpholine (CID 11328151) is 3-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-4-[5-(5-fluoro-3-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 3-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-4-[5-(5-fluoro-3-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 3-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-4-[5-(5-fluoro-3-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]morpholine is Cn1c(-c2cncc(F)c2)nnc1N1CCOCC1c1cc(-c2cccc(Cl)c2)on1.
What is the InChIKey of 3-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-4-[5-(5-fluoro-3-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]morpholine?
The InChIKey is YKHJNPPOTOPVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN6O2/c1-28-20(14-8-16(23)11-24-10-14)25-26-21(28)29-5-6-30-12-18(29)17-9-19(31-27-17)13-3-2-4-15(22)7-13/h2-4,7-11,18H,5-6,12H2,1H3.
What are the key properties of 3-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-4-[5-(5-fluoro-3-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]morpholine?
3-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-4-[5-(5-fluoro-3-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]morpholine has a molecular weight of 440.87 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-4-[5-(5-fluoro-3-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 11328151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).