4-(1-bromoethyl)-1-(2-methylpropyl)triazole

C8H14BrN3 — CID 81448658

IUPAC4-(1-bromoethyl)-1-(2-methylpropyl)triazole
SMILESCC(C)Cn1cc(C(C)Br)nn1
InChIInChI=1S/C8H14BrN3/c1-6(2)4-12-5-8(7(3)9)10-11-12/h5-7H,4H2,1-3H3
InChIKeyIHYYWTJQPDFNGH-UHFFFAOYSA-N
MW232.12 g/mol
LogP2.39
Rot. Bonds3

About 4-(1-bromoethyl)-1-(2-methylpropyl)triazole

4-(1-bromoethyl)-1-(2-methylpropyl)triazole (PubChem CID 81448658) has the molecular formula C8H14BrN3 and a molecular weight of 232.12 g/mol. Its IUPAC name is 4-(1-bromoethyl)-1-(2-methylpropyl)triazole.

Molecular Properties

Compound Name4-(1-bromoethyl)-1-(2-methylpropyl)triazole
PubChem CID81448658
Molecular FormulaC8H14BrN3
Molecular Weight232.12 g/mol
Exact Mass231.04
IUPAC Name4-(1-bromoethyl)-1-(2-methylpropyl)triazole
SMILESCC(C)Cn1cc(C(C)Br)nn1
InChIInChI=1S/C8H14BrN3/c1-6(2)4-12-5-8(7(3)9)10-11-12/h5-7H,4H2,1-3H3
InChIKeyIHYYWTJQPDFNGH-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
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-(1-bromoethyl)-1-(2-methylpropyl)triazole?
The IUPAC name of 4-(1-bromoethyl)-1-(2-methylpropyl)triazole (CID 81448658) is 4-(1-bromoethyl)-1-(2-methylpropyl)triazole.
What is the SMILES notation for 4-(1-bromoethyl)-1-(2-methylpropyl)triazole?
The canonical SMILES for 4-(1-bromoethyl)-1-(2-methylpropyl)triazole is CC(C)Cn1cc(C(C)Br)nn1.
What is the InChIKey of 4-(1-bromoethyl)-1-(2-methylpropyl)triazole?
The InChIKey is IHYYWTJQPDFNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrN3/c1-6(2)4-12-5-8(7(3)9)10-11-12/h5-7H,4H2,1-3H3.
What are the key properties of 4-(1-bromoethyl)-1-(2-methylpropyl)triazole?
4-(1-bromoethyl)-1-(2-methylpropyl)triazole has a molecular weight of 232.12 g/mol, XLogP of 2.39, 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-(2-methylpropyl)triazole is sourced from PubChem (CID 81448658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).