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

C20H16BrN5O3 — CID 91889369

IUPAC3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCOc1ccc(C2Cn3nnc(-c4nc(-c5ccc(Br)cc5)no4)c3CO2)cc1
InChIInChI=1S/C20H16BrN5O3/c1-27-15-8-4-12(5-9-15)17-10-26-16(11-28-17)18(23-25-26)20-22-19(24-29-20)13-2-6-14(21)7-3-13/h2-9,17H,10-11H2,1H3
InChIKeyLYOYCWODSLIZOT-UHFFFAOYSA-N
MW454.28 g/mol
LogP4.04
Rot. Bonds4

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

3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (PubChem CID 91889369) has the molecular formula C20H16BrN5O3 and a molecular weight of 454.28 g/mol. Its IUPAC name is 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
PubChem CID91889369
Molecular FormulaC20H16BrN5O3
Molecular Weight454.28 g/mol
Exact Mass453.04
IUPAC Name3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCOc1ccc(C2Cn3nnc(-c4nc(-c5ccc(Br)cc5)no4)c3CO2)cc1
InChIInChI=1S/C20H16BrN5O3/c1-27-15-8-4-12(5-9-15)17-10-26-16(11-28-17)18(23-25-26)20-22-19(24-29-20)13-2-6-14(21)7-3-13/h2-9,17H,10-11H2,1H3
InChIKeyLYOYCWODSLIZOT-UHFFFAOYSA-N
XLogP4.04
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.28
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(6S)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 99744749
(6S)-6-(4-methoxyphenyl)-3-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 99751484
(6R)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine
CID 125127978
(6R)-3-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 99751415
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
(6S)-3-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 99751413
(6S)-6-(4-ethoxyphenyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 99754628
(6R)-6-(4-methoxyphenyl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 99744100
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-(4-methoxyphenyl)-3-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 91891557
6-(4-chlorophenyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 91889312
(6R)-6-(4-methoxyphenyl)-3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 99751393

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The IUPAC name of 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (CID 91889369) is 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine.
What is the SMILES notation for 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The canonical SMILES for 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is COc1ccc(C2Cn3nnc(-c4nc(-c5ccc(Br)cc5)no4)c3CO2)cc1.
What is the InChIKey of 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The InChIKey is LYOYCWODSLIZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN5O3/c1-27-15-8-4-12(5-9-15)17-10-26-16(11-28-17)18(23-25-26)20-22-19(24-29-20)13-2-6-14(21)7-3-13/h2-9,17H,10-11H2,1H3.
What are the key properties of 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine has a molecular weight of 454.28 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-6-(4-methoxyphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 91889369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).