3-(bromomethyl)-4-cyclopropyl-5-(2,2-dimethylpropyl)-1,2,4-triazole

C11H18BrN3 — CID 115399236

IUPAC3-(bromomethyl)-4-cyclopropyl-5-(2,2-dimethylpropyl)-1,2,4-triazole
SMILESCC(C)(C)Cc1nnc(CBr)n1C1CC1
InChIInChI=1S/C11H18BrN3/c1-11(2,3)6-9-13-14-10(7-12)15(9)8-4-5-8/h8H,4-7H2,1-3H3
InChIKeyGNLBUWKYMUDOIT-UHFFFAOYSA-N
MW272.19 g/mol
LogP3.10
Rot. Bonds3

About 3-(bromomethyl)-4-cyclopropyl-5-(2,2-dimethylpropyl)-1,2,4-triazole

3-(bromomethyl)-4-cyclopropyl-5-(2,2-dimethylpropyl)-1,2,4-triazole (PubChem CID 115399236) has the molecular formula C11H18BrN3 and a molecular weight of 272.19 g/mol. Its IUPAC name is 3-(bromomethyl)-4-cyclopropyl-5-(2,2-dimethylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-cyclopropyl-5-(2,2-dimethylpropyl)-1,2,4-triazole
PubChem CID115399236
Molecular FormulaC11H18BrN3
Molecular Weight272.19 g/mol
Exact Mass271.07
IUPAC Name3-(bromomethyl)-4-cyclopropyl-5-(2,2-dimethylpropyl)-1,2,4-triazole
SMILESCC(C)(C)Cc1nnc(CBr)n1C1CC1
InChIInChI=1S/C11H18BrN3/c1-11(2,3)6-9-13-14-10(7-12)15(9)8-4-5-8/h8H,4-7H2,1-3H3
InChIKeyGNLBUWKYMUDOIT-UHFFFAOYSA-N
XLogP3.10
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 53.10
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 3-(bromomethyl)-4-cyclopropyl-5-(2,2-dimethylpropyl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-cyclopropyl-5-(2,2-dimethylpropyl)-1,2,4-triazole (CID 115399236) is 3-(bromomethyl)-4-cyclopropyl-5-(2,2-dimethylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-cyclopropyl-5-(2,2-dimethylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-cyclopropyl-5-(2,2-dimethylpropyl)-1,2,4-triazole is CC(C)(C)Cc1nnc(CBr)n1C1CC1.
What is the InChIKey of 3-(bromomethyl)-4-cyclopropyl-5-(2,2-dimethylpropyl)-1,2,4-triazole?
The InChIKey is GNLBUWKYMUDOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3/c1-11(2,3)6-9-13-14-10(7-12)15(9)8-4-5-8/h8H,4-7H2,1-3H3.
What are the key properties of 3-(bromomethyl)-4-cyclopropyl-5-(2,2-dimethylpropyl)-1,2,4-triazole?
3-(bromomethyl)-4-cyclopropyl-5-(2,2-dimethylpropyl)-1,2,4-triazole has a molecular weight of 272.19 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-cyclopropyl-5-(2,2-dimethylpropyl)-1,2,4-triazole is sourced from PubChem (CID 115399236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).