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

C22H21N5O3 — CID 91889397

IUPAC6-(4-ethoxyphenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCCOc1ccc(C2Cn3nnc(-c4nc(-c5ccc(C)cc5)no4)c3CO2)cc1
InChIInChI=1S/C22H21N5O3/c1-3-28-17-10-8-15(9-11-17)19-12-27-18(13-29-19)20(24-26-27)22-23-21(25-30-22)16-6-4-14(2)5-7-16/h4-11,19H,3,12-13H2,1-2H3
InChIKeyMXQFIGXCAODUTG-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.97
Rot. Bonds5

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

6-(4-ethoxyphenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (PubChem CID 91889397) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 6-(4-ethoxyphenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name6-(4-ethoxyphenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
PubChem CID91889397
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name6-(4-ethoxyphenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCCOc1ccc(C2Cn3nnc(-c4nc(-c5ccc(C)cc5)no4)c3CO2)cc1
InChIInChI=1S/C22H21N5O3/c1-3-28-17-10-8-15(9-11-17)19-12-27-18(13-29-19)20(24-26-27)22-23-21(25-30-22)16-6-4-14(2)5-7-16/h4-11,19H,3,12-13H2,1-2H3
InChIKeyMXQFIGXCAODUTG-UHFFFAOYSA-N
XLogP3.97
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxyphenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The IUPAC name of 6-(4-ethoxyphenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (CID 91889397) is 6-(4-ethoxyphenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine.
What is the SMILES notation for 6-(4-ethoxyphenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The canonical SMILES for 6-(4-ethoxyphenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is CCOc1ccc(C2Cn3nnc(-c4nc(-c5ccc(C)cc5)no4)c3CO2)cc1.
What is the InChIKey of 6-(4-ethoxyphenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The InChIKey is MXQFIGXCAODUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-3-28-17-10-8-15(9-11-17)19-12-27-18(13-29-19)20(24-26-27)22-23-21(25-30-22)16-6-4-14(2)5-7-16/h4-11,19H,3,12-13H2,1-2H3.
What are the key properties of 6-(4-ethoxyphenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
6-(4-ethoxyphenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine has a molecular weight of 403.44 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxyphenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 91889397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).