4-bromo-5-chloro-1-(oxan-4-yl)triazole

C7H9BrClN3O — CID 123161105

IUPAC4-bromo-5-chloro-1-(oxan-4-yl)triazole
SMILESClc1c(Br)nnn1C1CCOCC1
InChIInChI=1S/C7H9BrClN3O/c8-6-7(9)12(11-10-6)5-1-3-13-4-2-5/h5H,1-4H2
InChIKeyXTSCRPCTEVFHGJ-UHFFFAOYSA-N
MW266.53 g/mol
LogP2.05
Rot. Bonds1

About 4-bromo-5-chloro-1-(oxan-4-yl)triazole

4-bromo-5-chloro-1-(oxan-4-yl)triazole (PubChem CID 123161105) has the molecular formula C7H9BrClN3O and a molecular weight of 266.53 g/mol. Its IUPAC name is 4-bromo-5-chloro-1-(oxan-4-yl)triazole.

Molecular Properties

Compound Name4-bromo-5-chloro-1-(oxan-4-yl)triazole
PubChem CID123161105
Molecular FormulaC7H9BrClN3O
Molecular Weight266.53 g/mol
Exact Mass264.96
IUPAC Name4-bromo-5-chloro-1-(oxan-4-yl)triazole
SMILESClc1c(Br)nnn1C1CCOCC1
InChIInChI=1S/C7H9BrClN3O/c8-6-7(9)12(11-10-6)5-1-3-13-4-2-5/h5H,1-4H2
InChIKeyXTSCRPCTEVFHGJ-UHFFFAOYSA-N
XLogP2.05
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.53
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-chloro-1-(oxan-4-yl)triazole?
The IUPAC name of 4-bromo-5-chloro-1-(oxan-4-yl)triazole (CID 123161105) is 4-bromo-5-chloro-1-(oxan-4-yl)triazole.
What is the SMILES notation for 4-bromo-5-chloro-1-(oxan-4-yl)triazole?
The canonical SMILES for 4-bromo-5-chloro-1-(oxan-4-yl)triazole is Clc1c(Br)nnn1C1CCOCC1.
What is the InChIKey of 4-bromo-5-chloro-1-(oxan-4-yl)triazole?
The InChIKey is XTSCRPCTEVFHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrClN3O/c8-6-7(9)12(11-10-6)5-1-3-13-4-2-5/h5H,1-4H2.
What are the key properties of 4-bromo-5-chloro-1-(oxan-4-yl)triazole?
4-bromo-5-chloro-1-(oxan-4-yl)triazole has a molecular weight of 266.53 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-chloro-1-(oxan-4-yl)triazole is sourced from PubChem (CID 123161105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).