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

C18H15N5O3S — CID 91891573

IUPAC6-(4-methoxyphenyl)-3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCOc1ccc(C2Cn3nnc(-c4noc(-c5cccs5)n4)c3CO2)cc1
InChIInChI=1S/C18H15N5O3S/c1-24-12-6-4-11(5-7-12)14-9-23-13(10-25-14)16(20-22-23)17-19-18(26-21-17)15-3-2-8-27-15/h2-8,14H,9-10H2,1H3
InChIKeyZELRUCBNHAPZCS-UHFFFAOYSA-N
MW381.42 g/mol
LogP3.34
Rot. Bonds4

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

6-(4-methoxyphenyl)-3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (PubChem CID 91891573) has the molecular formula C18H15N5O3S and a molecular weight of 381.42 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
PubChem CID91891573
Molecular FormulaC18H15N5O3S
Molecular Weight381.42 g/mol
Exact Mass381.09
IUPAC Name6-(4-methoxyphenyl)-3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCOc1ccc(C2Cn3nnc(-c4noc(-c5cccs5)n4)c3CO2)cc1
InChIInChI=1S/C18H15N5O3S/c1-24-12-6-4-11(5-7-12)14-9-23-13(10-25-14)16(20-22-23)17-19-18(26-21-17)15-3-2-8-27-15/h2-8,14H,9-10H2,1H3
InChIKeyZELRUCBNHAPZCS-UHFFFAOYSA-N
XLogP3.34
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-(4-methoxyphenyl)-3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-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-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The IUPAC name of 6-(4-methoxyphenyl)-3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (CID 91891573) is 6-(4-methoxyphenyl)-3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine.
What is the SMILES notation for 6-(4-methoxyphenyl)-3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The canonical SMILES for 6-(4-methoxyphenyl)-3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is COc1ccc(C2Cn3nnc(-c4noc(-c5cccs5)n4)c3CO2)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The InChIKey is ZELRUCBNHAPZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3S/c1-24-12-6-4-11(5-7-12)14-9-23-13(10-25-14)16(20-22-23)17-19-18(26-21-17)15-3-2-8-27-15/h2-8,14H,9-10H2,1H3.
What are the key properties of 6-(4-methoxyphenyl)-3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
6-(4-methoxyphenyl)-3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine has a molecular weight of 381.42 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 91891573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).