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

C20H16ClN5O3 — CID 91891607

IUPAC6-(2-chlorophenyl)-3-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCOc1ccccc1-c1nc(-c2nnn3c2COC(c2ccccc2Cl)C3)no1
InChIInChI=1S/C20H16ClN5O3/c1-27-16-9-5-3-7-13(16)20-22-19(24-29-20)18-15-11-28-17(10-26(15)25-23-18)12-6-2-4-8-14(12)21/h2-9,17H,10-11H2,1H3
InChIKeyLVZISEVNMQJXGN-UHFFFAOYSA-N
MW409.83 g/mol
LogP3.93
Rot. Bonds4

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

6-(2-chlorophenyl)-3-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (PubChem CID 91891607) has the molecular formula C20H16ClN5O3 and a molecular weight of 409.83 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-3-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name6-(2-chlorophenyl)-3-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
PubChem CID91891607
Molecular FormulaC20H16ClN5O3
Molecular Weight409.83 g/mol
Exact Mass409.09
IUPAC Name6-(2-chlorophenyl)-3-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCOc1ccccc1-c1nc(-c2nnn3c2COC(c2ccccc2Cl)C3)no1
InChIInChI=1S/C20H16ClN5O3/c1-27-16-9-5-3-7-13(16)20-22-19(24-29-20)18-15-11-28-17(10-26(15)25-23-18)12-6-2-4-8-14(12)21/h2-9,17H,10-11H2,1H3
InChIKeyLVZISEVNMQJXGN-UHFFFAOYSA-N
XLogP3.93
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.83
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-3-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The IUPAC name of 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) is 6-(2-chlorophenyl)-3-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine.
What is the SMILES notation for 6-(2-chlorophenyl)-3-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The canonical SMILES for 6-(2-chlorophenyl)-3-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is COc1ccccc1-c1nc(-c2nnn3c2COC(c2ccccc2Cl)C3)no1.
What is the InChIKey of 6-(2-chlorophenyl)-3-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The InChIKey is LVZISEVNMQJXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O3/c1-27-16-9-5-3-7-13(16)20-22-19(24-29-20)18-15-11-28-17(10-26(15)25-23-18)12-6-2-4-8-14(12)21/h2-9,17H,10-11H2,1H3.
What are the key properties of 6-(2-chlorophenyl)-3-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
6-(2-chlorophenyl)-3-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine has a molecular weight of 409.83 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-3-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 91891607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).