3-(5-bromothiophen-2-yl)-5-[(4-methyltriazol-1-yl)methyl]-4,5-dihydro-1,2-oxazole

C11H11BrN4OS — CID 59749519

IUPAC3-(5-bromothiophen-2-yl)-5-[(4-methyltriazol-1-yl)methyl]-4,5-dihydro-1,2-oxazole
SMILESCc1cn(CC2CC(c3ccc(Br)s3)=NO2)nn1
InChIInChI=1S/C11H11BrN4OS/c1-7-5-16(15-13-7)6-8-4-9(14-17-8)10-2-3-11(12)18-10/h2-3,5,8H,4,6H2,1H3
InChIKeyXESHXEXQAVZPRR-UHFFFAOYSA-N
MW327.21 g/mol
LogP2.60
Rot. Bonds3

About 3-(5-bromothiophen-2-yl)-5-[(4-methyltriazol-1-yl)methyl]-4,5-dihydro-1,2-oxazole

3-(5-bromothiophen-2-yl)-5-[(4-methyltriazol-1-yl)methyl]-4,5-dihydro-1,2-oxazole (PubChem CID 59749519) has the molecular formula C11H11BrN4OS and a molecular weight of 327.21 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-5-[(4-methyltriazol-1-yl)methyl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-5-[(4-methyltriazol-1-yl)methyl]-4,5-dihydro-1,2-oxazole
PubChem CID59749519
Molecular FormulaC11H11BrN4OS
Molecular Weight327.21 g/mol
Exact Mass325.98
IUPAC Name3-(5-bromothiophen-2-yl)-5-[(4-methyltriazol-1-yl)methyl]-4,5-dihydro-1,2-oxazole
SMILESCc1cn(CC2CC(c3ccc(Br)s3)=NO2)nn1
InChIInChI=1S/C11H11BrN4OS/c1-7-5-16(15-13-7)6-8-4-9(14-17-8)10-2-3-11(12)18-10/h2-3,5,8H,4,6H2,1H3
InChIKeyXESHXEXQAVZPRR-UHFFFAOYSA-N
XLogP2.60
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.21
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(5-Bromo-thien-2-yl)-4,5-dihydro-isoxazol-5-ylmethyl]-1H-1,2,3-triazole
CID 59749513
3-(5-Bromothiophen-2-yl)-5-[(4-methyltriazol-1-yl)methyl]-2,5-dihydro-1,2-oxazole
CID 90835560
(E)-1-(5-bromothiophen-2-yl)-N-[1-(4-methyltriazol-1-yl)butan-2-yloxy]ethanimine
CID 142219294
4-[2-(5-Bromothiophen-2-yl)ethyl]-1-ethyltriazole
CID 112718891
4-[2-(5-Bromothiophen-2-yl)ethyl]-1-methyltriazole
CID 112718892

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-5-[(4-methyltriazol-1-yl)methyl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of 3-(5-bromothiophen-2-yl)-5-[(4-methyltriazol-1-yl)methyl]-4,5-dihydro-1,2-oxazole (CID 59749519) is 3-(5-bromothiophen-2-yl)-5-[(4-methyltriazol-1-yl)methyl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-5-[(4-methyltriazol-1-yl)methyl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-5-[(4-methyltriazol-1-yl)methyl]-4,5-dihydro-1,2-oxazole is Cc1cn(CC2CC(c3ccc(Br)s3)=NO2)nn1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-5-[(4-methyltriazol-1-yl)methyl]-4,5-dihydro-1,2-oxazole?
The InChIKey is XESHXEXQAVZPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4OS/c1-7-5-16(15-13-7)6-8-4-9(14-17-8)10-2-3-11(12)18-10/h2-3,5,8H,4,6H2,1H3.
What are the key properties of 3-(5-bromothiophen-2-yl)-5-[(4-methyltriazol-1-yl)methyl]-4,5-dihydro-1,2-oxazole?
3-(5-bromothiophen-2-yl)-5-[(4-methyltriazol-1-yl)methyl]-4,5-dihydro-1,2-oxazole has a molecular weight of 327.21 g/mol, XLogP of 2.60, 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-[(4-methyltriazol-1-yl)methyl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 59749519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).