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

C21H18FN5O2 — CID 91889447

IUPAC6-(2,4-dimethylphenyl)-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCc1ccc(C2Cn3nnc(-c4nc(-c5ccccc5F)no4)c3CO2)c(C)c1
InChIInChI=1S/C21H18FN5O2/c1-12-7-8-14(13(2)9-12)18-10-27-17(11-28-18)19(24-26-27)21-23-20(25-29-21)15-5-3-4-6-16(15)22/h3-9,18H,10-11H2,1-2H3
InChIKeyDFRURPGDEQGXNW-UHFFFAOYSA-N
MW391.41 g/mol
LogP4.02
Rot. Bonds3

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

6-(2,4-dimethylphenyl)-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (PubChem CID 91889447) has the molecular formula C21H18FN5O2 and a molecular weight of 391.41 g/mol. Its IUPAC name is 6-(2,4-dimethylphenyl)-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name6-(2,4-dimethylphenyl)-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
PubChem CID91889447
Molecular FormulaC21H18FN5O2
Molecular Weight391.41 g/mol
Exact Mass391.14
IUPAC Name6-(2,4-dimethylphenyl)-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCc1ccc(C2Cn3nnc(-c4nc(-c5ccccc5F)no4)c3CO2)c(C)c1
InChIInChI=1S/C21H18FN5O2/c1-12-7-8-14(13(2)9-12)18-10-27-17(11-28-18)19(24-26-27)21-23-20(25-29-21)15-5-3-4-6-16(15)22/h3-9,18H,10-11H2,1-2H3
InChIKeyDFRURPGDEQGXNW-UHFFFAOYSA-N
XLogP4.02
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dimethylphenyl)-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The IUPAC name of 6-(2,4-dimethylphenyl)-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (CID 91889447) is 6-(2,4-dimethylphenyl)-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine.
What is the SMILES notation for 6-(2,4-dimethylphenyl)-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The canonical SMILES for 6-(2,4-dimethylphenyl)-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is Cc1ccc(C2Cn3nnc(-c4nc(-c5ccccc5F)no4)c3CO2)c(C)c1.
What is the InChIKey of 6-(2,4-dimethylphenyl)-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The InChIKey is DFRURPGDEQGXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2/c1-12-7-8-14(13(2)9-12)18-10-27-17(11-28-18)19(24-26-27)21-23-20(25-29-21)15-5-3-4-6-16(15)22/h3-9,18H,10-11H2,1-2H3.
What are the key properties of 6-(2,4-dimethylphenyl)-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
6-(2,4-dimethylphenyl)-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine has a molecular weight of 391.41 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dimethylphenyl)-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 91889447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).