6-(4-chlorophenyl)-3-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine

C20H15ClFN5O3 — CID 91889315

IUPAC6-(4-chlorophenyl)-3-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCOc1ccc(-c2noc(-c3nnn4c3COC(c3ccc(Cl)cc3)C4)n2)cc1F
InChIInChI=1S/C20H15ClFN5O3/c1-28-16-7-4-12(8-14(16)22)19-23-20(30-25-19)18-15-10-29-17(9-27(15)26-24-18)11-2-5-13(21)6-3-11/h2-8,17H,9-10H2,1H3
InChIKeyBGYURKZKMIDCRN-UHFFFAOYSA-N
MW427.82 g/mol
LogP4.07
Rot. Bonds4

About 6-(4-chlorophenyl)-3-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine

6-(4-chlorophenyl)-3-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (PubChem CID 91889315) has the molecular formula C20H15ClFN5O3 and a molecular weight of 427.82 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
PubChem CID91889315
Molecular FormulaC20H15ClFN5O3
Molecular Weight427.82 g/mol
Exact Mass427.08
IUPAC Name6-(4-chlorophenyl)-3-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCOc1ccc(-c2noc(-c3nnn4c3COC(c3ccc(Cl)cc3)C4)n2)cc1F
InChIInChI=1S/C20H15ClFN5O3/c1-28-16-7-4-12(8-14(16)22)19-23-20(30-25-19)18-15-10-29-17(9-27(15)26-24-18)11-2-5-13(21)6-3-11/h2-8,17H,9-10H2,1H3
InChIKeyBGYURKZKMIDCRN-UHFFFAOYSA-N
XLogP4.07
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.82
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-(4-chlorophenyl)-3-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The IUPAC name of 6-(4-chlorophenyl)-3-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (CID 91889315) is 6-(4-chlorophenyl)-3-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The canonical SMILES for 6-(4-chlorophenyl)-3-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is COc1ccc(-c2noc(-c3nnn4c3COC(c3ccc(Cl)cc3)C4)n2)cc1F.
What is the InChIKey of 6-(4-chlorophenyl)-3-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The InChIKey is BGYURKZKMIDCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN5O3/c1-28-16-7-4-12(8-14(16)22)19-23-20(30-25-19)18-15-10-29-17(9-27(15)26-24-18)11-2-5-13(21)6-3-11/h2-8,17H,9-10H2,1H3.
What are the key properties of 6-(4-chlorophenyl)-3-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
6-(4-chlorophenyl)-3-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine has a molecular weight of 427.82 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 91889315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).