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

C21H18ClN5O4 — CID 91891592

IUPAC6-(2-chlorophenyl)-3-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCOc1cccc(-c2nc(-c3nnn4c3COC(c3ccccc3Cl)C4)no2)c1OC
InChIInChI=1S/C21H18ClN5O4/c1-28-16-9-5-7-13(19(16)29-2)21-23-20(25-31-21)18-15-11-30-17(10-27(15)26-24-18)12-6-3-4-8-14(12)22/h3-9,17H,10-11H2,1-2H3
InChIKeyCKYDCBYGXZNVSR-UHFFFAOYSA-N
MW439.86 g/mol
LogP3.94
Rot. Bonds5

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

6-(2-chlorophenyl)-3-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (PubChem CID 91891592) has the molecular formula C21H18ClN5O4 and a molecular weight of 439.86 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-3-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name6-(2-chlorophenyl)-3-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
PubChem CID91891592
Molecular FormulaC21H18ClN5O4
Molecular Weight439.86 g/mol
Exact Mass439.10
IUPAC Name6-(2-chlorophenyl)-3-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCOc1cccc(-c2nc(-c3nnn4c3COC(c3ccccc3Cl)C4)no2)c1OC
InChIInChI=1S/C21H18ClN5O4/c1-28-16-9-5-7-13(19(16)29-2)21-23-20(25-31-21)18-15-11-30-17(10-27(15)26-24-18)12-6-3-4-8-14(12)22/h3-9,17H,10-11H2,1-2H3
InChIKeyCKYDCBYGXZNVSR-UHFFFAOYSA-N
XLogP3.94
TPSA97.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.86
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-(2-chlorophenyl)-3-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-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 6-(2-chlorophenyl)-3-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The IUPAC name of 6-(2-chlorophenyl)-3-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (CID 91891592) is 6-(2-chlorophenyl)-3-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine.
What is the SMILES notation for 6-(2-chlorophenyl)-3-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The canonical SMILES for 6-(2-chlorophenyl)-3-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is COc1cccc(-c2nc(-c3nnn4c3COC(c3ccccc3Cl)C4)no2)c1OC.
What is the InChIKey of 6-(2-chlorophenyl)-3-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The InChIKey is CKYDCBYGXZNVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O4/c1-28-16-9-5-7-13(19(16)29-2)21-23-20(25-31-21)18-15-11-30-17(10-27(15)26-24-18)12-6-3-4-8-14(12)22/h3-9,17H,10-11H2,1-2H3.
What are the key properties of 6-(2-chlorophenyl)-3-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
6-(2-chlorophenyl)-3-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine has a molecular weight of 439.86 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-3-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 91891592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).