3-(5-bromothiophen-2-yl)-5-(triazol-1-ylmethyl)-2,5-dihydro-1,2-oxazole

C10H9BrN4OS — CID 91387143

IUPAC3-(5-bromothiophen-2-yl)-5-(triazol-1-ylmethyl)-2,5-dihydro-1,2-oxazole
SMILESBrc1ccc(C2=CC(Cn3ccnn3)ON2)s1
InChIInChI=1S/C10H9BrN4OS/c11-10-2-1-9(17-10)8-5-7(16-13-8)6-15-4-3-12-14-15/h1-5,7,13H,6H2
InChIKeySBBHVGRDMLZNQW-UHFFFAOYSA-N
MW313.18 g/mol
LogP2.05
Rot. Bonds3

About 3-(5-bromothiophen-2-yl)-5-(triazol-1-ylmethyl)-2,5-dihydro-1,2-oxazole

3-(5-bromothiophen-2-yl)-5-(triazol-1-ylmethyl)-2,5-dihydro-1,2-oxazole (PubChem CID 91387143) has the molecular formula C10H9BrN4OS and a molecular weight of 313.18 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-5-(triazol-1-ylmethyl)-2,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-5-(triazol-1-ylmethyl)-2,5-dihydro-1,2-oxazole
PubChem CID91387143
Molecular FormulaC10H9BrN4OS
Molecular Weight313.18 g/mol
Exact Mass311.97
IUPAC Name3-(5-bromothiophen-2-yl)-5-(triazol-1-ylmethyl)-2,5-dihydro-1,2-oxazole
SMILESBrc1ccc(C2=CC(Cn3ccnn3)ON2)s1
InChIInChI=1S/C10H9BrN4OS/c11-10-2-1-9(17-10)8-5-7(16-13-8)6-15-4-3-12-14-15/h1-5,7,13H,6H2
InChIKeySBBHVGRDMLZNQW-UHFFFAOYSA-N
XLogP2.05
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-5-(triazol-1-ylmethyl)-2,5-dihydro-1,2-oxazole?
The IUPAC name of 3-(5-bromothiophen-2-yl)-5-(triazol-1-ylmethyl)-2,5-dihydro-1,2-oxazole (CID 91387143) is 3-(5-bromothiophen-2-yl)-5-(triazol-1-ylmethyl)-2,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-5-(triazol-1-ylmethyl)-2,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-5-(triazol-1-ylmethyl)-2,5-dihydro-1,2-oxazole is Brc1ccc(C2=CC(Cn3ccnn3)ON2)s1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-5-(triazol-1-ylmethyl)-2,5-dihydro-1,2-oxazole?
The InChIKey is SBBHVGRDMLZNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN4OS/c11-10-2-1-9(17-10)8-5-7(16-13-8)6-15-4-3-12-14-15/h1-5,7,13H,6H2.
What are the key properties of 3-(5-bromothiophen-2-yl)-5-(triazol-1-ylmethyl)-2,5-dihydro-1,2-oxazole?
3-(5-bromothiophen-2-yl)-5-(triazol-1-ylmethyl)-2,5-dihydro-1,2-oxazole has a molecular weight of 313.18 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-5-(triazol-1-ylmethyl)-2,5-dihydro-1,2-oxazole is sourced from PubChem (CID 91387143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).