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

C21H25N5O2 — CID 91889466

IUPAC3-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)-6-(2,4-dimethylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCc1ccc(C2Cn3nnc(-c4nc(C5CCCCC5)no4)c3CO2)c(C)c1
InChIInChI=1S/C21H25N5O2/c1-13-8-9-16(14(2)10-13)18-11-26-17(12-27-18)19(23-25-26)21-22-20(24-28-21)15-6-4-3-5-7-15/h8-10,15,18H,3-7,11-12H2,1-2H3
InChIKeyLKUVMQLDIPMGAN-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.26
Rot. Bonds3

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

3-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)-6-(2,4-dimethylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (PubChem CID 91889466) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-(3-cyclohexyl-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-cyclohexyl-1,2,4-oxadiazol-5-yl)-6-(2,4-dimethylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
PubChem CID91889466
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name3-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)-6-(2,4-dimethylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCc1ccc(C2Cn3nnc(-c4nc(C5CCCCC5)no4)c3CO2)c(C)c1
InChIInChI=1S/C21H25N5O2/c1-13-8-9-16(14(2)10-13)18-11-26-17(12-27-18)19(23-25-26)21-22-20(24-28-21)15-6-4-3-5-7-15/h8-10,15,18H,3-7,11-12H2,1-2H3
InChIKeyLKUVMQLDIPMGAN-UHFFFAOYSA-N
XLogP4.26
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclohexyl-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-cyclohexyl-1,2,4-oxadiazol-5-yl)-6-(2,4-dimethylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (CID 91889466) is 3-(3-cyclohexyl-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-cyclohexyl-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-cyclohexyl-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(C5CCCCC5)no4)c3CO2)c(C)c1.
What is the InChIKey of 3-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)-6-(2,4-dimethylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The InChIKey is LKUVMQLDIPMGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-13-8-9-16(14(2)10-13)18-11-26-17(12-27-18)19(23-25-26)21-22-20(24-28-21)15-6-4-3-5-7-15/h8-10,15,18H,3-7,11-12H2,1-2H3.
What are the key properties of 3-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)-6-(2,4-dimethylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
3-(3-cyclohexyl-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 379.46 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclohexyl-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 91889466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).