1-(azetidin-3-yl)-4-(4-bromo-5-chlorothiophen-2-yl)triazole

C9H8BrClN4S — CID 102845930

IUPAC1-(azetidin-3-yl)-4-(4-bromo-5-chlorothiophen-2-yl)triazole
SMILESClc1sc(-c2cn(C3CNC3)nn2)cc1Br
InChIInChI=1S/C9H8BrClN4S/c10-6-1-8(16-9(6)11)7-4-15(14-13-7)5-2-12-3-5/h1,4-5,12H,2-3H2
InChIKeyZTXVBBBRICPFJT-UHFFFAOYSA-N
MW319.62 g/mol
LogP2.57
Rot. Bonds2

About 1-(azetidin-3-yl)-4-(4-bromo-5-chlorothiophen-2-yl)triazole

1-(azetidin-3-yl)-4-(4-bromo-5-chlorothiophen-2-yl)triazole (PubChem CID 102845930) has the molecular formula C9H8BrClN4S and a molecular weight of 319.62 g/mol. Its IUPAC name is 1-(azetidin-3-yl)-4-(4-bromo-5-chlorothiophen-2-yl)triazole.

Molecular Properties

Compound Name1-(azetidin-3-yl)-4-(4-bromo-5-chlorothiophen-2-yl)triazole
PubChem CID102845930
Molecular FormulaC9H8BrClN4S
Molecular Weight319.62 g/mol
Exact Mass317.93
IUPAC Name1-(azetidin-3-yl)-4-(4-bromo-5-chlorothiophen-2-yl)triazole
SMILESClc1sc(-c2cn(C3CNC3)nn2)cc1Br
InChIInChI=1S/C9H8BrClN4S/c10-6-1-8(16-9(6)11)7-4-15(14-13-7)5-2-12-3-5/h1,4-5,12H,2-3H2
InChIKeyZTXVBBBRICPFJT-UHFFFAOYSA-N
XLogP2.57
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.62
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-yl)-4-(4-bromo-5-chlorothiophen-2-yl)triazole?
The IUPAC name of 1-(azetidin-3-yl)-4-(4-bromo-5-chlorothiophen-2-yl)triazole (CID 102845930) is 1-(azetidin-3-yl)-4-(4-bromo-5-chlorothiophen-2-yl)triazole.
What is the SMILES notation for 1-(azetidin-3-yl)-4-(4-bromo-5-chlorothiophen-2-yl)triazole?
The canonical SMILES for 1-(azetidin-3-yl)-4-(4-bromo-5-chlorothiophen-2-yl)triazole is Clc1sc(-c2cn(C3CNC3)nn2)cc1Br.
What is the InChIKey of 1-(azetidin-3-yl)-4-(4-bromo-5-chlorothiophen-2-yl)triazole?
The InChIKey is ZTXVBBBRICPFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClN4S/c10-6-1-8(16-9(6)11)7-4-15(14-13-7)5-2-12-3-5/h1,4-5,12H,2-3H2.
What are the key properties of 1-(azetidin-3-yl)-4-(4-bromo-5-chlorothiophen-2-yl)triazole?
1-(azetidin-3-yl)-4-(4-bromo-5-chlorothiophen-2-yl)triazole has a molecular weight of 319.62 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-yl)-4-(4-bromo-5-chlorothiophen-2-yl)triazole is sourced from PubChem (CID 102845930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).