5-(5-chloro-2,2-dimethylcyclohexyl)-1-methyltriazole

C11H18ClN3 — CID 165491314

IUPAC5-(5-chloro-2,2-dimethylcyclohexyl)-1-methyltriazole
SMILESCn1nncc1C1CC(Cl)CCC1(C)C
InChIInChI=1S/C11H18ClN3/c1-11(2)5-4-8(12)6-9(11)10-7-13-14-15(10)3/h7-9H,4-6H2,1-3H3
InChIKeyURXFHQXBAIDTRL-UHFFFAOYSA-N
MW227.74 g/mol
LogP2.72
Rot. Bonds1

About 5-(5-chloro-2,2-dimethylcyclohexyl)-1-methyltriazole

5-(5-chloro-2,2-dimethylcyclohexyl)-1-methyltriazole (PubChem CID 165491314) has the molecular formula C11H18ClN3 and a molecular weight of 227.74 g/mol. Its IUPAC name is 5-(5-chloro-2,2-dimethylcyclohexyl)-1-methyltriazole.

Molecular Properties

Compound Name5-(5-chloro-2,2-dimethylcyclohexyl)-1-methyltriazole
PubChem CID165491314
Molecular FormulaC11H18ClN3
Molecular Weight227.74 g/mol
Exact Mass227.12
IUPAC Name5-(5-chloro-2,2-dimethylcyclohexyl)-1-methyltriazole
SMILESCn1nncc1C1CC(Cl)CCC1(C)C
InChIInChI=1S/C11H18ClN3/c1-11(2)5-4-8(12)6-9(11)10-7-13-14-15(10)3/h7-9H,4-6H2,1-3H3
InChIKeyURXFHQXBAIDTRL-UHFFFAOYSA-N
XLogP2.72
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.74
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(5-chloro-2,2-dimethylcyclohexyl)-1-methyltriazole 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 5-(5-chloro-2,2-dimethylcyclohexyl)-1-methyltriazole?
The IUPAC name of 5-(5-chloro-2,2-dimethylcyclohexyl)-1-methyltriazole (CID 165491314) is 5-(5-chloro-2,2-dimethylcyclohexyl)-1-methyltriazole.
What is the SMILES notation for 5-(5-chloro-2,2-dimethylcyclohexyl)-1-methyltriazole?
The canonical SMILES for 5-(5-chloro-2,2-dimethylcyclohexyl)-1-methyltriazole is Cn1nncc1C1CC(Cl)CCC1(C)C.
What is the InChIKey of 5-(5-chloro-2,2-dimethylcyclohexyl)-1-methyltriazole?
The InChIKey is URXFHQXBAIDTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3/c1-11(2)5-4-8(12)6-9(11)10-7-13-14-15(10)3/h7-9H,4-6H2,1-3H3.
What are the key properties of 5-(5-chloro-2,2-dimethylcyclohexyl)-1-methyltriazole?
5-(5-chloro-2,2-dimethylcyclohexyl)-1-methyltriazole has a molecular weight of 227.74 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2,2-dimethylcyclohexyl)-1-methyltriazole is sourced from PubChem (CID 165491314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).