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

C20H16FN5O2 — CID 91889324

IUPAC6-(4-fluorophenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCc1cccc(-c2noc(-c3nnn4c3COC(c3ccc(F)cc3)C4)n2)c1
InChIInChI=1S/C20H16FN5O2/c1-12-3-2-4-14(9-12)19-22-20(28-24-19)18-16-11-27-17(10-26(16)25-23-18)13-5-7-15(21)8-6-13/h2-9,17H,10-11H2,1H3
InChIKeyHMSJRCMUXYWWDN-UHFFFAOYSA-N
MW377.38 g/mol
LogP3.71
Rot. Bonds3

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

6-(4-fluorophenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (PubChem CID 91889324) has the molecular formula C20H16FN5O2 and a molecular weight of 377.38 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name6-(4-fluorophenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
PubChem CID91889324
Molecular FormulaC20H16FN5O2
Molecular Weight377.38 g/mol
Exact Mass377.13
IUPAC Name6-(4-fluorophenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCc1cccc(-c2noc(-c3nnn4c3COC(c3ccc(F)cc3)C4)n2)c1
InChIInChI=1S/C20H16FN5O2/c1-12-3-2-4-14(9-12)19-22-20(28-24-19)18-16-11-27-17(10-26(16)25-23-18)13-5-7-15(21)8-6-13/h2-9,17H,10-11H2,1H3
InChIKeyHMSJRCMUXYWWDN-UHFFFAOYSA-N
XLogP3.71
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The IUPAC name of 6-(4-fluorophenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (CID 91889324) is 6-(4-fluorophenyl)-3-[3-(3-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-fluorophenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The canonical SMILES for 6-(4-fluorophenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is Cc1cccc(-c2noc(-c3nnn4c3COC(c3ccc(F)cc3)C4)n2)c1.
What is the InChIKey of 6-(4-fluorophenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The InChIKey is HMSJRCMUXYWWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O2/c1-12-3-2-4-14(9-12)19-22-20(28-24-19)18-16-11-27-17(10-26(16)25-23-18)13-5-7-15(21)8-6-13/h2-9,17H,10-11H2,1H3.
What are the key properties of 6-(4-fluorophenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
6-(4-fluorophenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine has a molecular weight of 377.38 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 91889324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).