4-(bromomethyl)-1-[(1-methylcyclobutyl)methyl]triazole

C9H14BrN3 — CID 130601543

IUPAC4-(bromomethyl)-1-[(1-methylcyclobutyl)methyl]triazole
SMILESCC1(Cn2cc(CBr)nn2)CCC1
InChIInChI=1S/C9H14BrN3/c1-9(3-2-4-9)7-13-6-8(5-10)11-12-13/h6H,2-5,7H2,1H3
InChIKeyJHXDXPXSNPGCDD-UHFFFAOYSA-N
MW244.14 g/mol
LogP2.36
Rot. Bonds3

About 4-(bromomethyl)-1-[(1-methylcyclobutyl)methyl]triazole

4-(bromomethyl)-1-[(1-methylcyclobutyl)methyl]triazole (PubChem CID 130601543) has the molecular formula C9H14BrN3 and a molecular weight of 244.14 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[(1-methylcyclobutyl)methyl]triazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-[(1-methylcyclobutyl)methyl]triazole
PubChem CID130601543
Molecular FormulaC9H14BrN3
Molecular Weight244.14 g/mol
Exact Mass243.04
IUPAC Name4-(bromomethyl)-1-[(1-methylcyclobutyl)methyl]triazole
SMILESCC1(Cn2cc(CBr)nn2)CCC1
InChIInChI=1S/C9H14BrN3/c1-9(3-2-4-9)7-13-6-8(5-10)11-12-13/h6H,2-5,7H2,1H3
InChIKeyJHXDXPXSNPGCDD-UHFFFAOYSA-N
XLogP2.36
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.14
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(1-methylcyclobutyl)methyl]triazole?
The IUPAC name of 4-(bromomethyl)-1-[(1-methylcyclobutyl)methyl]triazole (CID 130601543) is 4-(bromomethyl)-1-[(1-methylcyclobutyl)methyl]triazole.
What is the SMILES notation for 4-(bromomethyl)-1-[(1-methylcyclobutyl)methyl]triazole?
The canonical SMILES for 4-(bromomethyl)-1-[(1-methylcyclobutyl)methyl]triazole is CC1(Cn2cc(CBr)nn2)CCC1.
What is the InChIKey of 4-(bromomethyl)-1-[(1-methylcyclobutyl)methyl]triazole?
The InChIKey is JHXDXPXSNPGCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3/c1-9(3-2-4-9)7-13-6-8(5-10)11-12-13/h6H,2-5,7H2,1H3.
What are the key properties of 4-(bromomethyl)-1-[(1-methylcyclobutyl)methyl]triazole?
4-(bromomethyl)-1-[(1-methylcyclobutyl)methyl]triazole has a molecular weight of 244.14 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-[(1-methylcyclobutyl)methyl]triazole is sourced from PubChem (CID 130601543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).