4-bromo-5-(3-chloro-5,5-dimethylcyclohexen-1-yl)-1-methyltriazole

C11H15BrClN3 — CID 106463602

IUPAC4-bromo-5-(3-chloro-5,5-dimethylcyclohexen-1-yl)-1-methyltriazole
SMILESCn1nnc(Br)c1C1=CC(Cl)CC(C)(C)C1
InChIInChI=1S/C11H15BrClN3/c1-11(2)5-7(4-8(13)6-11)9-10(12)14-15-16(9)3/h4,8H,5-6H2,1-3H3
InChIKeyRFENXTGFKARJSF-UHFFFAOYSA-N
MW304.62 g/mol
LogP3.39
Rot. Bonds1

About 4-bromo-5-(3-chloro-5,5-dimethylcyclohexen-1-yl)-1-methyltriazole

4-bromo-5-(3-chloro-5,5-dimethylcyclohexen-1-yl)-1-methyltriazole (PubChem CID 106463602) has the molecular formula C11H15BrClN3 and a molecular weight of 304.62 g/mol. Its IUPAC name is 4-bromo-5-(3-chloro-5,5-dimethylcyclohexen-1-yl)-1-methyltriazole.

Molecular Properties

Compound Name4-bromo-5-(3-chloro-5,5-dimethylcyclohexen-1-yl)-1-methyltriazole
PubChem CID106463602
Molecular FormulaC11H15BrClN3
Molecular Weight304.62 g/mol
Exact Mass303.01
IUPAC Name4-bromo-5-(3-chloro-5,5-dimethylcyclohexen-1-yl)-1-methyltriazole
SMILESCn1nnc(Br)c1C1=CC(Cl)CC(C)(C)C1
InChIInChI=1S/C11H15BrClN3/c1-11(2)5-7(4-8(13)6-11)9-10(12)14-15-16(9)3/h4,8H,5-6H2,1-3H3
InChIKeyRFENXTGFKARJSF-UHFFFAOYSA-N
XLogP3.39
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.62
LogP ≤ 53.39
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-bromo-5-(3-chloro-5,5-dimethylcyclohexen-1-yl)-1-methyltriazole?
The IUPAC name of 4-bromo-5-(3-chloro-5,5-dimethylcyclohexen-1-yl)-1-methyltriazole (CID 106463602) is 4-bromo-5-(3-chloro-5,5-dimethylcyclohexen-1-yl)-1-methyltriazole.
What is the SMILES notation for 4-bromo-5-(3-chloro-5,5-dimethylcyclohexen-1-yl)-1-methyltriazole?
The canonical SMILES for 4-bromo-5-(3-chloro-5,5-dimethylcyclohexen-1-yl)-1-methyltriazole is Cn1nnc(Br)c1C1=CC(Cl)CC(C)(C)C1.
What is the InChIKey of 4-bromo-5-(3-chloro-5,5-dimethylcyclohexen-1-yl)-1-methyltriazole?
The InChIKey is RFENXTGFKARJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrClN3/c1-11(2)5-7(4-8(13)6-11)9-10(12)14-15-16(9)3/h4,8H,5-6H2,1-3H3.
What are the key properties of 4-bromo-5-(3-chloro-5,5-dimethylcyclohexen-1-yl)-1-methyltriazole?
4-bromo-5-(3-chloro-5,5-dimethylcyclohexen-1-yl)-1-methyltriazole has a molecular weight of 304.62 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(3-chloro-5,5-dimethylcyclohexen-1-yl)-1-methyltriazole is sourced from PubChem (CID 106463602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).