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

C22H21N5O3 — CID 91889459

IUPAC6-(2,4-dimethylphenyl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCOc1ccccc1-c1noc(-c2nnn3c2COC(c2ccc(C)cc2C)C3)n1
InChIInChI=1S/C22H21N5O3/c1-13-8-9-15(14(2)10-13)19-11-27-17(12-29-19)20(24-26-27)22-23-21(25-30-22)16-6-4-5-7-18(16)28-3/h4-10,19H,11-12H2,1-3H3
InChIKeyLYMPHFKNTKRARR-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.89
Rot. Bonds4

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

6-(2,4-dimethylphenyl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (PubChem CID 91889459) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 6-(2,4-dimethylphenyl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name6-(2,4-dimethylphenyl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
PubChem CID91889459
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name6-(2,4-dimethylphenyl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCOc1ccccc1-c1noc(-c2nnn3c2COC(c2ccc(C)cc2C)C3)n1
InChIInChI=1S/C22H21N5O3/c1-13-8-9-15(14(2)10-13)19-11-27-17(12-29-19)20(24-26-27)22-23-21(25-30-22)16-6-4-5-7-18(16)28-3/h4-10,19H,11-12H2,1-3H3
InChIKeyLYMPHFKNTKRARR-UHFFFAOYSA-N
XLogP3.89
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(6R)-6-(2,4-dimethylphenyl)-3-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 99744219
(6R)-3-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(2,4-dimethylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 99744235
(6S)-6-(4-fluorophenyl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 99743992
(6R)-6-(4-chlorophenyl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 99743937
(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
(6R)-6-(2,4-dimethylphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 99744240
6-(2-chlorophenyl)-3-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 91891607
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
(6R)-3-[5-(2,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 99751410
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 91889347
6-(3-methoxyphenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 91889419
(6R)-3-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-6-(4-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 99751708

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dimethylphenyl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The IUPAC name of 6-(2,4-dimethylphenyl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (CID 91889459) is 6-(2,4-dimethylphenyl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine.
What is the SMILES notation for 6-(2,4-dimethylphenyl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The canonical SMILES for 6-(2,4-dimethylphenyl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is COc1ccccc1-c1noc(-c2nnn3c2COC(c2ccc(C)cc2C)C3)n1.
What is the InChIKey of 6-(2,4-dimethylphenyl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The InChIKey is LYMPHFKNTKRARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-13-8-9-15(14(2)10-13)19-11-27-17(12-29-19)20(24-26-27)22-23-21(25-30-22)16-6-4-5-7-18(16)28-3/h4-10,19H,11-12H2,1-3H3.
What are the key properties of 6-(2,4-dimethylphenyl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
6-(2,4-dimethylphenyl)-3-[3-(2-methoxyphenyl)-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 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dimethylphenyl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 91889459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).