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

C21H16F3N5O3 — CID 91889372

IUPAC6-(4-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCOc1ccc(C2Cn3nnc(-c4nc(-c5cccc(C(F)(F)F)c5)no4)c3CO2)cc1
InChIInChI=1S/C21H16F3N5O3/c1-30-15-7-5-12(6-8-15)17-10-29-16(11-31-17)18(26-28-29)20-25-19(27-32-20)13-3-2-4-14(9-13)21(22,23)24/h2-9,17H,10-11H2,1H3
InChIKeySOTCOOPZFAWQDU-UHFFFAOYSA-N
MW443.39 g/mol
LogP4.29
Rot. Bonds4

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

6-(4-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (PubChem CID 91889372) has the molecular formula C21H16F3N5O3 and a molecular weight of 443.39 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
PubChem CID91889372
Molecular FormulaC21H16F3N5O3
Molecular Weight443.39 g/mol
Exact Mass443.12
IUPAC Name6-(4-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCOc1ccc(C2Cn3nnc(-c4nc(-c5cccc(C(F)(F)F)c5)no4)c3CO2)cc1
InChIInChI=1S/C21H16F3N5O3/c1-30-15-7-5-12(6-8-15)17-10-29-16(11-31-17)18(26-28-29)20-25-19(27-32-20)13-3-2-4-14(9-13)21(22,23)24/h2-9,17H,10-11H2,1H3
InChIKeySOTCOOPZFAWQDU-UHFFFAOYSA-N
XLogP4.29
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-(4-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-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-(4-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The IUPAC name of 6-(4-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (CID 91889372) is 6-(4-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]-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-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The canonical SMILES for 6-(4-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is COc1ccc(C2Cn3nnc(-c4nc(-c5cccc(C(F)(F)F)c5)no4)c3CO2)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The InChIKey is SOTCOOPZFAWQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O3/c1-30-15-7-5-12(6-8-15)17-10-29-16(11-31-17)18(26-28-29)20-25-19(27-32-20)13-3-2-4-14(9-13)21(22,23)24/h2-9,17H,10-11H2,1H3.
What are the key properties of 6-(4-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
6-(4-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine has a molecular weight of 443.39 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 91889372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).