7-(4-bromophenyl)-4-thiophen-2-yl-[1,2]oxazolo[3,4-d]pyridazine

C15H8BrN3OS — CID 1214555

IUPAC7-(4-bromophenyl)-4-thiophen-2-yl-[1,2]oxazolo[3,4-d]pyridazine
SMILESBrc1ccc(-c2nnc(-c3cccs3)c3conc23)cc1
InChIInChI=1S/C15H8BrN3OS/c16-10-5-3-9(4-6-10)13-15-11(8-20-19-15)14(18-17-13)12-2-1-7-21-12/h1-8H
InChIKeyXOMXHOPNFCLJTH-UHFFFAOYSA-N
MW358.22 g/mol
LogP4.78
Rot. Bonds2

About 7-(4-bromophenyl)-4-thiophen-2-yl-[1,2]oxazolo[3,4-d]pyridazine

7-(4-bromophenyl)-4-thiophen-2-yl-[1,2]oxazolo[3,4-d]pyridazine (PubChem CID 1214555) has the molecular formula C15H8BrN3OS and a molecular weight of 358.22 g/mol. Its IUPAC name is 7-(4-bromophenyl)-4-thiophen-2-yl-[1,2]oxazolo[3,4-d]pyridazine.

Molecular Properties

Compound Name7-(4-bromophenyl)-4-thiophen-2-yl-[1,2]oxazolo[3,4-d]pyridazine
PubChem CID1214555
Molecular FormulaC15H8BrN3OS
Molecular Weight358.22 g/mol
Exact Mass356.96
IUPAC Name7-(4-bromophenyl)-4-thiophen-2-yl-[1,2]oxazolo[3,4-d]pyridazine
SMILESBrc1ccc(-c2nnc(-c3cccs3)c3conc23)cc1
InChIInChI=1S/C15H8BrN3OS/c16-10-5-3-9(4-6-10)13-15-11(8-20-19-15)14(18-17-13)12-2-1-7-21-12/h1-8H
InChIKeyXOMXHOPNFCLJTH-UHFFFAOYSA-N
XLogP4.78
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.22
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(4-bromophenyl)-4-thiophen-2-yl-[1,2]oxazolo[3,4-d]pyridazine?
The IUPAC name of 7-(4-bromophenyl)-4-thiophen-2-yl-[1,2]oxazolo[3,4-d]pyridazine (CID 1214555) is 7-(4-bromophenyl)-4-thiophen-2-yl-[1,2]oxazolo[3,4-d]pyridazine.
What is the SMILES notation for 7-(4-bromophenyl)-4-thiophen-2-yl-[1,2]oxazolo[3,4-d]pyridazine?
The canonical SMILES for 7-(4-bromophenyl)-4-thiophen-2-yl-[1,2]oxazolo[3,4-d]pyridazine is Brc1ccc(-c2nnc(-c3cccs3)c3conc23)cc1.
What is the InChIKey of 7-(4-bromophenyl)-4-thiophen-2-yl-[1,2]oxazolo[3,4-d]pyridazine?
The InChIKey is XOMXHOPNFCLJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrN3OS/c16-10-5-3-9(4-6-10)13-15-11(8-20-19-15)14(18-17-13)12-2-1-7-21-12/h1-8H.
What are the key properties of 7-(4-bromophenyl)-4-thiophen-2-yl-[1,2]oxazolo[3,4-d]pyridazine?
7-(4-bromophenyl)-4-thiophen-2-yl-[1,2]oxazolo[3,4-d]pyridazine has a molecular weight of 358.22 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromophenyl)-4-thiophen-2-yl-[1,2]oxazolo[3,4-d]pyridazine is sourced from PubChem (CID 1214555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).