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

C19H12F3N5O2 — CID 91889349

IUPAC3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESFc1ccc(C2Cn3nnc(-c4nc(-c5ccc(F)c(F)c5)no4)c3CO2)cc1
InChIInChI=1S/C19H12F3N5O2/c20-12-4-1-10(2-5-12)16-8-27-15(9-28-16)17(24-26-27)19-23-18(25-29-19)11-3-6-13(21)14(22)7-11/h1-7,16H,8-9H2
InChIKeyCPYMGZKTBHPYDX-UHFFFAOYSA-N
MW399.33 g/mol
LogP3.68
Rot. Bonds3

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

3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (PubChem CID 91889349) has the molecular formula C19H12F3N5O2 and a molecular weight of 399.33 g/mol. Its IUPAC name is 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
PubChem CID91889349
Molecular FormulaC19H12F3N5O2
Molecular Weight399.33 g/mol
Exact Mass399.09
IUPAC Name3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESFc1ccc(C2Cn3nnc(-c4nc(-c5ccc(F)c(F)c5)no4)c3CO2)cc1
InChIInChI=1S/C19H12F3N5O2/c20-12-4-1-10(2-5-12)16-8-27-15(9-28-16)17(24-26-27)19-23-18(25-29-19)11-3-6-13(21)14(22)7-11/h1-7,16H,8-9H2
InChIKeyCPYMGZKTBHPYDX-UHFFFAOYSA-N
XLogP3.68
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-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 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The IUPAC name of 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (CID 91889349) is 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine.
What is the SMILES notation for 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The canonical SMILES for 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is Fc1ccc(C2Cn3nnc(-c4nc(-c5ccc(F)c(F)c5)no4)c3CO2)cc1.
What is the InChIKey of 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The InChIKey is CPYMGZKTBHPYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N5O2/c20-12-4-1-10(2-5-12)16-8-27-15(9-28-16)17(24-26-27)19-23-18(25-29-19)11-3-6-13(21)14(22)7-11/h1-7,16H,8-9H2.
What are the key properties of 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine has a molecular weight of 399.33 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 91889349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).