4-(1-bromoethyl)-1-(4-methylcyclohexyl)triazole

C11H18BrN3 — CID 81449692

IUPAC4-(1-bromoethyl)-1-(4-methylcyclohexyl)triazole
SMILESCC1CCC(n2cc(C(C)Br)nn2)CC1
InChIInChI=1S/C11H18BrN3/c1-8-3-5-10(6-4-8)15-7-11(9(2)12)13-14-15/h7-10H,3-6H2,1-2H3
InChIKeyUOAKFJCKAOXSHM-UHFFFAOYSA-N
MW272.19 g/mol
LogP3.49
Rot. Bonds2

About 4-(1-bromoethyl)-1-(4-methylcyclohexyl)triazole

4-(1-bromoethyl)-1-(4-methylcyclohexyl)triazole (PubChem CID 81449692) has the molecular formula C11H18BrN3 and a molecular weight of 272.19 g/mol. Its IUPAC name is 4-(1-bromoethyl)-1-(4-methylcyclohexyl)triazole.

Molecular Properties

Compound Name4-(1-bromoethyl)-1-(4-methylcyclohexyl)triazole
PubChem CID81449692
Molecular FormulaC11H18BrN3
Molecular Weight272.19 g/mol
Exact Mass271.07
IUPAC Name4-(1-bromoethyl)-1-(4-methylcyclohexyl)triazole
SMILESCC1CCC(n2cc(C(C)Br)nn2)CC1
InChIInChI=1S/C11H18BrN3/c1-8-3-5-10(6-4-8)15-7-11(9(2)12)13-14-15/h7-10H,3-6H2,1-2H3
InChIKeyUOAKFJCKAOXSHM-UHFFFAOYSA-N
XLogP3.49
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 53.49
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-(4-methylcyclohexyl)triazole?
The IUPAC name of 4-(1-bromoethyl)-1-(4-methylcyclohexyl)triazole (CID 81449692) is 4-(1-bromoethyl)-1-(4-methylcyclohexyl)triazole.
What is the SMILES notation for 4-(1-bromoethyl)-1-(4-methylcyclohexyl)triazole?
The canonical SMILES for 4-(1-bromoethyl)-1-(4-methylcyclohexyl)triazole is CC1CCC(n2cc(C(C)Br)nn2)CC1.
What is the InChIKey of 4-(1-bromoethyl)-1-(4-methylcyclohexyl)triazole?
The InChIKey is UOAKFJCKAOXSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3/c1-8-3-5-10(6-4-8)15-7-11(9(2)12)13-14-15/h7-10H,3-6H2,1-2H3.
What are the key properties of 4-(1-bromoethyl)-1-(4-methylcyclohexyl)triazole?
4-(1-bromoethyl)-1-(4-methylcyclohexyl)triazole has a molecular weight of 272.19 g/mol, XLogP of 3.49, 2 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-methylcyclohexyl)triazole is sourced from PubChem (CID 81449692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).