4-[(2-chlorophenoxy)methyl]-1-octyltriazole

C17H24ClN3O — CID 135076192

IUPAC4-[(2-chlorophenoxy)methyl]-1-octyltriazole
SMILESCCCCCCCCn1cc(COc2ccccc2Cl)nn1
InChIInChI=1S/C17H24ClN3O/c1-2-3-4-5-6-9-12-21-13-15(19-20-21)14-22-17-11-8-7-10-16(17)18/h7-8,10-11,13H,2-6,9,12,14H2,1H3
InChIKeyKIMNXLKMJORNGE-UHFFFAOYSA-N
MW321.85 g/mol
LogP4.87
Rot. Bonds10

About 4-[(2-chlorophenoxy)methyl]-1-octyltriazole

4-[(2-chlorophenoxy)methyl]-1-octyltriazole (PubChem CID 135076192) has the molecular formula C17H24ClN3O and a molecular weight of 321.85 g/mol. Its IUPAC name is 4-[(2-chlorophenoxy)methyl]-1-octyltriazole.

Molecular Properties

Compound Name4-[(2-chlorophenoxy)methyl]-1-octyltriazole
PubChem CID135076192
Molecular FormulaC17H24ClN3O
Molecular Weight321.85 g/mol
Exact Mass321.16
IUPAC Name4-[(2-chlorophenoxy)methyl]-1-octyltriazole
SMILESCCCCCCCCn1cc(COc2ccccc2Cl)nn1
InChIInChI=1S/C17H24ClN3O/c1-2-3-4-5-6-9-12-21-13-15(19-20-21)14-22-17-11-8-7-10-16(17)18/h7-8,10-11,13H,2-6,9,12,14H2,1H3
InChIKeyKIMNXLKMJORNGE-UHFFFAOYSA-N
XLogP4.87
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenoxy)methyl]-1-octyltriazole?
The IUPAC name of 4-[(2-chlorophenoxy)methyl]-1-octyltriazole (CID 135076192) is 4-[(2-chlorophenoxy)methyl]-1-octyltriazole.
What is the SMILES notation for 4-[(2-chlorophenoxy)methyl]-1-octyltriazole?
The canonical SMILES for 4-[(2-chlorophenoxy)methyl]-1-octyltriazole is CCCCCCCCn1cc(COc2ccccc2Cl)nn1.
What is the InChIKey of 4-[(2-chlorophenoxy)methyl]-1-octyltriazole?
The InChIKey is KIMNXLKMJORNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O/c1-2-3-4-5-6-9-12-21-13-15(19-20-21)14-22-17-11-8-7-10-16(17)18/h7-8,10-11,13H,2-6,9,12,14H2,1H3.
What are the key properties of 4-[(2-chlorophenoxy)methyl]-1-octyltriazole?
4-[(2-chlorophenoxy)methyl]-1-octyltriazole has a molecular weight of 321.85 g/mol, XLogP of 4.87, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenoxy)methyl]-1-octyltriazole is sourced from PubChem (CID 135076192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).