4-(1-bromoethyl)-1-(4-propan-2-ylphenyl)triazole

C13H16BrN3 — CID 81444887

IUPAC4-(1-bromoethyl)-1-(4-propan-2-ylphenyl)triazole
SMILESCC(C)c1ccc(-n2cc(C(C)Br)nn2)cc1
InChIInChI=1S/C13H16BrN3/c1-9(2)11-4-6-12(7-5-11)17-8-13(10(3)14)15-16-17/h4-10H,1-3H3
InChIKeyRCSZGMJALZKCGX-UHFFFAOYSA-N
MW294.20 g/mol
LogP3.85
Rot. Bonds3

About 4-(1-bromoethyl)-1-(4-propan-2-ylphenyl)triazole

4-(1-bromoethyl)-1-(4-propan-2-ylphenyl)triazole (PubChem CID 81444887) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 4-(1-bromoethyl)-1-(4-propan-2-ylphenyl)triazole.

Molecular Properties

Compound Name4-(1-bromoethyl)-1-(4-propan-2-ylphenyl)triazole
PubChem CID81444887
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name4-(1-bromoethyl)-1-(4-propan-2-ylphenyl)triazole
SMILESCC(C)c1ccc(-n2cc(C(C)Br)nn2)cc1
InChIInChI=1S/C13H16BrN3/c1-9(2)11-4-6-12(7-5-11)17-8-13(10(3)14)15-16-17/h4-10H,1-3H3
InChIKeyRCSZGMJALZKCGX-UHFFFAOYSA-N
XLogP3.85
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(1-bromoethyl)-1-(4-propan-2-ylphenyl)triazole 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 4-(1-bromoethyl)-1-(4-propan-2-ylphenyl)triazole?
The IUPAC name of 4-(1-bromoethyl)-1-(4-propan-2-ylphenyl)triazole (CID 81444887) is 4-(1-bromoethyl)-1-(4-propan-2-ylphenyl)triazole.
What is the SMILES notation for 4-(1-bromoethyl)-1-(4-propan-2-ylphenyl)triazole?
The canonical SMILES for 4-(1-bromoethyl)-1-(4-propan-2-ylphenyl)triazole is CC(C)c1ccc(-n2cc(C(C)Br)nn2)cc1.
What is the InChIKey of 4-(1-bromoethyl)-1-(4-propan-2-ylphenyl)triazole?
The InChIKey is RCSZGMJALZKCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c1-9(2)11-4-6-12(7-5-11)17-8-13(10(3)14)15-16-17/h4-10H,1-3H3.
What are the key properties of 4-(1-bromoethyl)-1-(4-propan-2-ylphenyl)triazole?
4-(1-bromoethyl)-1-(4-propan-2-ylphenyl)triazole has a molecular weight of 294.20 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromoethyl)-1-(4-propan-2-ylphenyl)triazole is sourced from PubChem (CID 81444887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).