4-(chloromethyl)-1-(2-ethylcyclohexyl)triazole

C11H18ClN3 — CID 63861683

IUPAC4-(chloromethyl)-1-(2-ethylcyclohexyl)triazole
SMILESCCC1CCCCC1n1cc(CCl)nn1
InChIInChI=1S/C11H18ClN3/c1-2-9-5-3-4-6-11(9)15-8-10(7-12)13-14-15/h8-9,11H,2-7H2,1H3
InChIKeyHOBPCOHYNXTAQV-UHFFFAOYSA-N
MW227.74 g/mol
LogP3.16
Rot. Bonds3

About 4-(chloromethyl)-1-(2-ethylcyclohexyl)triazole

4-(chloromethyl)-1-(2-ethylcyclohexyl)triazole (PubChem CID 63861683) has the molecular formula C11H18ClN3 and a molecular weight of 227.74 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(2-ethylcyclohexyl)triazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-(2-ethylcyclohexyl)triazole
PubChem CID63861683
Molecular FormulaC11H18ClN3
Molecular Weight227.74 g/mol
Exact Mass227.12
IUPAC Name4-(chloromethyl)-1-(2-ethylcyclohexyl)triazole
SMILESCCC1CCCCC1n1cc(CCl)nn1
InChIInChI=1S/C11H18ClN3/c1-2-9-5-3-4-6-11(9)15-8-10(7-12)13-14-15/h8-9,11H,2-7H2,1H3
InChIKeyHOBPCOHYNXTAQV-UHFFFAOYSA-N
XLogP3.16
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.74
LogP ≤ 53.16
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-(chloromethyl)-1-(2-ethylcyclohexyl)triazole?
The IUPAC name of 4-(chloromethyl)-1-(2-ethylcyclohexyl)triazole (CID 63861683) is 4-(chloromethyl)-1-(2-ethylcyclohexyl)triazole.
What is the SMILES notation for 4-(chloromethyl)-1-(2-ethylcyclohexyl)triazole?
The canonical SMILES for 4-(chloromethyl)-1-(2-ethylcyclohexyl)triazole is CCC1CCCCC1n1cc(CCl)nn1.
What is the InChIKey of 4-(chloromethyl)-1-(2-ethylcyclohexyl)triazole?
The InChIKey is HOBPCOHYNXTAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3/c1-2-9-5-3-4-6-11(9)15-8-10(7-12)13-14-15/h8-9,11H,2-7H2,1H3.
What are the key properties of 4-(chloromethyl)-1-(2-ethylcyclohexyl)triazole?
4-(chloromethyl)-1-(2-ethylcyclohexyl)triazole has a molecular weight of 227.74 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(2-ethylcyclohexyl)triazole is sourced from PubChem (CID 63861683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).