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

C17H12ClN5O2S — CID 91889316

IUPAC6-(4-chlorophenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESClc1ccc(C2Cn3nnc(-c4nc(-c5ccsc5)no4)c3CO2)cc1
InChIInChI=1S/C17H12ClN5O2S/c18-12-3-1-10(2-4-12)14-7-23-13(8-24-14)15(20-22-23)17-19-16(21-25-17)11-5-6-26-9-11/h1-6,9,14H,7-8H2
InChIKeyKEUIZFPUZGCAIM-UHFFFAOYSA-N
MW385.84 g/mol
LogP3.98
Rot. Bonds3

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

6-(4-chlorophenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (PubChem CID 91889316) has the molecular formula C17H12ClN5O2S and a molecular weight of 385.84 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
PubChem CID91889316
Molecular FormulaC17H12ClN5O2S
Molecular Weight385.84 g/mol
Exact Mass385.04
IUPAC Name6-(4-chlorophenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESClc1ccc(C2Cn3nnc(-c4nc(-c5ccsc5)no4)c3CO2)cc1
InChIInChI=1S/C17H12ClN5O2S/c18-12-3-1-10(2-4-12)14-7-23-13(8-24-14)15(20-22-23)17-19-16(21-25-17)11-5-6-26-9-11/h1-6,9,14H,7-8H2
InChIKeyKEUIZFPUZGCAIM-UHFFFAOYSA-N
XLogP3.98
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.84
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The IUPAC name of 6-(4-chlorophenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (CID 91889316) is 6-(4-chlorophenyl)-3-(3-thiophen-3-yl-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-chlorophenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The canonical SMILES for 6-(4-chlorophenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is Clc1ccc(C2Cn3nnc(-c4nc(-c5ccsc5)no4)c3CO2)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The InChIKey is KEUIZFPUZGCAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5O2S/c18-12-3-1-10(2-4-12)14-7-23-13(8-24-14)15(20-22-23)17-19-16(21-25-17)11-5-6-26-9-11/h1-6,9,14H,7-8H2.
What are the key properties of 6-(4-chlorophenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
6-(4-chlorophenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine has a molecular weight of 385.84 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 91889316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).