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

C21H17F2N5O2 — CID 91889463

IUPAC3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(2,4-dimethylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCc1ccc(C2Cn3nnc(-c4nc(-c5ccc(F)c(F)c5)no4)c3CO2)c(C)c1
InChIInChI=1S/C21H17F2N5O2/c1-11-3-5-14(12(2)7-11)18-9-28-17(10-29-18)19(25-27-28)21-24-20(26-30-21)13-4-6-15(22)16(23)8-13/h3-8,18H,9-10H2,1-2H3
InChIKeySRKVSKFYJRYCSJ-UHFFFAOYSA-N
MW409.40 g/mol
LogP4.16
Rot. Bonds3

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

3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(2,4-dimethylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (PubChem CID 91889463) has the molecular formula C21H17F2N5O2 and a molecular weight of 409.40 g/mol. Its IUPAC name is 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
PubChem CID91889463
Molecular FormulaC21H17F2N5O2
Molecular Weight409.40 g/mol
Exact Mass409.14
IUPAC Name3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(2,4-dimethylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCc1ccc(C2Cn3nnc(-c4nc(-c5ccc(F)c(F)c5)no4)c3CO2)c(C)c1
InChIInChI=1S/C21H17F2N5O2/c1-11-3-5-14(12(2)7-11)18-9-28-17(10-29-18)19(25-27-28)21-24-20(26-30-21)13-4-6-15(22)16(23)8-13/h3-8,18H,9-10H2,1-2H3
InChIKeySRKVSKFYJRYCSJ-UHFFFAOYSA-N
XLogP4.16
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (CID 91889463) is 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is Cc1ccc(C2Cn3nnc(-c4nc(-c5ccc(F)c(F)c5)no4)c3CO2)c(C)c1.
What is the InChIKey of 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(2,4-dimethylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The InChIKey is SRKVSKFYJRYCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O2/c1-11-3-5-14(12(2)7-11)18-9-28-17(10-29-18)19(25-27-28)21-24-20(26-30-21)13-4-6-15(22)16(23)8-13/h3-8,18H,9-10H2,1-2H3.
What are the key properties of 3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(2,4-dimethylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-6-(2,4-dimethylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine has a molecular weight of 409.40 g/mol, XLogP of 4.16, 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-(2,4-dimethylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 91889463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).