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

C21H18ClN5O2 — CID 99744228

IUPAC(6R)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-(2,4-dimethylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCc1ccc([C@@H]2Cn3nnc(-c4nc(-c5cccc(Cl)c5)no4)c3CO2)c(C)c1
InChIInChI=1S/C21H18ClN5O2/c1-12-6-7-16(13(2)8-12)18-10-27-17(11-28-18)19(24-26-27)21-23-20(25-29-21)14-4-3-5-15(22)9-14/h3-9,18H,10-11H2,1-2H3/t18-/m0/s1
InChIKeyYXKBABRZOIYZBT-SFHVURJKSA-N
MW407.86 g/mol
LogP4.54
Rot. Bonds3

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

(6R)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-(2,4-dimethylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (PubChem CID 99744228) has the molecular formula C21H18ClN5O2 and a molecular weight of 407.86 g/mol. Its IUPAC name is (6R)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-(2,4-dimethylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name(6R)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-(2,4-dimethylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
PubChem CID99744228
Molecular FormulaC21H18ClN5O2
Molecular Weight407.86 g/mol
Exact Mass407.11
IUPAC Name(6R)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-(2,4-dimethylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCc1ccc([C@@H]2Cn3nnc(-c4nc(-c5cccc(Cl)c5)no4)c3CO2)c(C)c1
InChIInChI=1S/C21H18ClN5O2/c1-12-6-7-16(13(2)8-12)18-10-27-17(11-28-18)19(24-26-27)21-23-20(25-29-21)14-4-3-5-15(22)9-14/h3-9,18H,10-11H2,1-2H3/t18-/m0/s1
InChIKeyYXKBABRZOIYZBT-SFHVURJKSA-N
XLogP4.54
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (6R)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-(2,4-dimethylphenyl)-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 (6R)-3-[3-(3-chlorophenyl)-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 (6R)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-(2,4-dimethylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (CID 99744228) is (6R)-3-[3-(3-chlorophenyl)-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 (6R)-3-[3-(3-chlorophenyl)-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 (6R)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-(2,4-dimethylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is Cc1ccc([C@@H]2Cn3nnc(-c4nc(-c5cccc(Cl)c5)no4)c3CO2)c(C)c1.
What is the InChIKey of (6R)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-(2,4-dimethylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The InChIKey is YXKBABRZOIYZBT-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18ClN5O2/c1-12-6-7-16(13(2)8-12)18-10-27-17(11-28-18)19(24-26-27)21-23-20(25-29-21)14-4-3-5-15(22)9-14/h3-9,18H,10-11H2,1-2H3/t18-/m0/s1.
What are the key properties of (6R)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-(2,4-dimethylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
(6R)-3-[3-(3-chlorophenyl)-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 407.86 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[3-(3-chlorophenyl)-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 99744228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).