5-(1-bromoethyl)-1-butan-2-yltriazole

C8H14BrN3 — CID 130567264

IUPAC5-(1-bromoethyl)-1-butan-2-yltriazole
SMILESCCC(C)n1nncc1C(C)Br
InChIInChI=1S/C8H14BrN3/c1-4-6(2)12-8(7(3)9)5-10-11-12/h5-7H,4H2,1-3H3
InChIKeyLTCGDMCBJOCMMO-UHFFFAOYSA-N
MW232.12 g/mol
LogP2.70
Rot. Bonds3

About 5-(1-bromoethyl)-1-butan-2-yltriazole

5-(1-bromoethyl)-1-butan-2-yltriazole (PubChem CID 130567264) has the molecular formula C8H14BrN3 and a molecular weight of 232.12 g/mol. Its IUPAC name is 5-(1-bromoethyl)-1-butan-2-yltriazole.

Molecular Properties

Compound Name5-(1-bromoethyl)-1-butan-2-yltriazole
PubChem CID130567264
Molecular FormulaC8H14BrN3
Molecular Weight232.12 g/mol
Exact Mass231.04
IUPAC Name5-(1-bromoethyl)-1-butan-2-yltriazole
SMILESCCC(C)n1nncc1C(C)Br
InChIInChI=1S/C8H14BrN3/c1-4-6(2)12-8(7(3)9)5-10-11-12/h5-7H,4H2,1-3H3
InChIKeyLTCGDMCBJOCMMO-UHFFFAOYSA-N
XLogP2.70
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.12
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(1-bromoethyl)-1-butan-2-yltriazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(1-bromoethyl)-1-butan-2-yltriazole?
The IUPAC name of 5-(1-bromoethyl)-1-butan-2-yltriazole (CID 130567264) is 5-(1-bromoethyl)-1-butan-2-yltriazole.
What is the SMILES notation for 5-(1-bromoethyl)-1-butan-2-yltriazole?
The canonical SMILES for 5-(1-bromoethyl)-1-butan-2-yltriazole is CCC(C)n1nncc1C(C)Br.
What is the InChIKey of 5-(1-bromoethyl)-1-butan-2-yltriazole?
The InChIKey is LTCGDMCBJOCMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrN3/c1-4-6(2)12-8(7(3)9)5-10-11-12/h5-7H,4H2,1-3H3.
What are the key properties of 5-(1-bromoethyl)-1-butan-2-yltriazole?
5-(1-bromoethyl)-1-butan-2-yltriazole has a molecular weight of 232.12 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromoethyl)-1-butan-2-yltriazole is sourced from PubChem (CID 130567264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).