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

C19H13Cl2N5O2 — CID 91889310

IUPAC6-(4-chlorophenyl)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESClc1ccc(C2Cn3nnc(-c4nc(-c5cccc(Cl)c5)no4)c3CO2)cc1
InChIInChI=1S/C19H13Cl2N5O2/c20-13-6-4-11(5-7-13)16-9-26-15(10-27-16)17(23-25-26)19-22-18(24-28-19)12-2-1-3-14(21)8-12/h1-8,16H,9-10H2
InChIKeyUGPJTPRBLJKXFD-UHFFFAOYSA-N
MW414.25 g/mol
LogP4.57
Rot. Bonds3

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

6-(4-chlorophenyl)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (PubChem CID 91889310) has the molecular formula C19H13Cl2N5O2 and a molecular weight of 414.25 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[3-(3-chlorophenyl)-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-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
PubChem CID91889310
Molecular FormulaC19H13Cl2N5O2
Molecular Weight414.25 g/mol
Exact Mass413.04
IUPAC Name6-(4-chlorophenyl)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESClc1ccc(C2Cn3nnc(-c4nc(-c5cccc(Cl)c5)no4)c3CO2)cc1
InChIInChI=1S/C19H13Cl2N5O2/c20-13-6-4-11(5-7-13)16-9-26-15(10-27-16)17(23-25-26)19-22-18(24-28-19)12-2-1-3-14(21)8-12/h1-8,16H,9-10H2
InChIKeyUGPJTPRBLJKXFD-UHFFFAOYSA-N
XLogP4.57
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.25
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[3-(3-chlorophenyl)-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-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (CID 91889310) is 6-(4-chlorophenyl)-3-[3-(3-chlorophenyl)-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-(3-chlorophenyl)-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-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is Clc1ccc(C2Cn3nnc(-c4nc(-c5cccc(Cl)c5)no4)c3CO2)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The InChIKey is UGPJTPRBLJKXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2N5O2/c20-13-6-4-11(5-7-13)16-9-26-15(10-27-16)17(23-25-26)19-22-18(24-28-19)12-2-1-3-14(21)8-12/h1-8,16H,9-10H2.
What are the key properties of 6-(4-chlorophenyl)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
6-(4-chlorophenyl)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine has a molecular weight of 414.25 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 91889310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).