4-(bromomethyl)-1-(oxan-4-ylmethyl)triazole

C9H14BrN3O — CID 62402137

IUPAC4-(bromomethyl)-1-(oxan-4-ylmethyl)triazole
SMILESBrCc1cn(CC2CCOCC2)nn1
InChIInChI=1S/C9H14BrN3O/c10-5-9-7-13(12-11-9)6-8-1-3-14-4-2-8/h7-8H,1-6H2
InChIKeyYXXQRZXQANLVNZ-UHFFFAOYSA-N
MW260.13 g/mol
LogP1.60
Rot. Bonds3

About 4-(bromomethyl)-1-(oxan-4-ylmethyl)triazole

4-(bromomethyl)-1-(oxan-4-ylmethyl)triazole (PubChem CID 62402137) has the molecular formula C9H14BrN3O and a molecular weight of 260.13 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(oxan-4-ylmethyl)triazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-(oxan-4-ylmethyl)triazole
PubChem CID62402137
Molecular FormulaC9H14BrN3O
Molecular Weight260.13 g/mol
Exact Mass259.03
IUPAC Name4-(bromomethyl)-1-(oxan-4-ylmethyl)triazole
SMILESBrCc1cn(CC2CCOCC2)nn1
InChIInChI=1S/C9H14BrN3O/c10-5-9-7-13(12-11-9)6-8-1-3-14-4-2-8/h7-8H,1-6H2
InChIKeyYXXQRZXQANLVNZ-UHFFFAOYSA-N
XLogP1.60
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.13
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(oxan-4-ylmethyl)triazole?
The IUPAC name of 4-(bromomethyl)-1-(oxan-4-ylmethyl)triazole (CID 62402137) is 4-(bromomethyl)-1-(oxan-4-ylmethyl)triazole.
What is the SMILES notation for 4-(bromomethyl)-1-(oxan-4-ylmethyl)triazole?
The canonical SMILES for 4-(bromomethyl)-1-(oxan-4-ylmethyl)triazole is BrCc1cn(CC2CCOCC2)nn1.
What is the InChIKey of 4-(bromomethyl)-1-(oxan-4-ylmethyl)triazole?
The InChIKey is YXXQRZXQANLVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O/c10-5-9-7-13(12-11-9)6-8-1-3-14-4-2-8/h7-8H,1-6H2.
What are the key properties of 4-(bromomethyl)-1-(oxan-4-ylmethyl)triazole?
4-(bromomethyl)-1-(oxan-4-ylmethyl)triazole has a molecular weight of 260.13 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(oxan-4-ylmethyl)triazole is sourced from PubChem (CID 62402137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).