3-(5-bromothiophen-2-yl)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole

C10H9BrN4OS — CID 59749513

IUPAC3-(5-bromothiophen-2-yl)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole
SMILESBrc1ccc(C2=NOC(Cn3ccnn3)C2)s1
InChIInChI=1S/C10H9BrN4OS/c11-10-2-1-9(17-10)8-5-7(16-13-8)6-15-4-3-12-14-15/h1-4,7H,5-6H2
InChIKeyTZLUYMMITVRBGE-UHFFFAOYSA-N
MW313.18 g/mol
LogP2.30
Rot. Bonds3

About 3-(5-bromothiophen-2-yl)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole

3-(5-bromothiophen-2-yl)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole (PubChem CID 59749513) 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)-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole
PubChem CID59749513
Molecular FormulaC10H9BrN4OS
Molecular Weight313.18 g/mol
Exact Mass311.97
IUPAC Name3-(5-bromothiophen-2-yl)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole
SMILESBrc1ccc(C2=NOC(Cn3ccnn3)C2)s1
InChIInChI=1S/C10H9BrN4OS/c11-10-2-1-9(17-10)8-5-7(16-13-8)6-15-4-3-12-14-15/h1-4,7H,5-6H2
InChIKeyTZLUYMMITVRBGE-UHFFFAOYSA-N
XLogP2.30
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 52.30
H-Bond Donors ≤ 50
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)-4,5-dihydro-1,2-oxazole?
The IUPAC name of 3-(5-bromothiophen-2-yl)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole (CID 59749513) is 3-(5-bromothiophen-2-yl)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole is Brc1ccc(C2=NOC(Cn3ccnn3)C2)s1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole?
The InChIKey is TZLUYMMITVRBGE-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/h1-4,7H,5-6H2.
What are the key properties of 3-(5-bromothiophen-2-yl)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole?
3-(5-bromothiophen-2-yl)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole has a molecular weight of 313.18 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 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)-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 59749513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).