4-(1-chloroethyl)-1-[2-(3-methylphenoxy)ethyl]triazole

C13H16ClN3O — CID 81449183

IUPAC4-(1-chloroethyl)-1-[2-(3-methylphenoxy)ethyl]triazole
SMILESCc1cccc(OCCn2cc(C(C)Cl)nn2)c1
InChIInChI=1S/C13H16ClN3O/c1-10-4-3-5-12(8-10)18-7-6-17-9-13(11(2)14)15-16-17/h3-5,8-9,11H,6-7H2,1-2H3
InChIKeyIKCXIZWZUKFEBC-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.97
Rot. Bonds5

About 4-(1-chloroethyl)-1-[2-(3-methylphenoxy)ethyl]triazole

4-(1-chloroethyl)-1-[2-(3-methylphenoxy)ethyl]triazole (PubChem CID 81449183) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 4-(1-chloroethyl)-1-[2-(3-methylphenoxy)ethyl]triazole.

Molecular Properties

Compound Name4-(1-chloroethyl)-1-[2-(3-methylphenoxy)ethyl]triazole
PubChem CID81449183
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name4-(1-chloroethyl)-1-[2-(3-methylphenoxy)ethyl]triazole
SMILESCc1cccc(OCCn2cc(C(C)Cl)nn2)c1
InChIInChI=1S/C13H16ClN3O/c1-10-4-3-5-12(8-10)18-7-6-17-9-13(11(2)14)15-16-17/h3-5,8-9,11H,6-7H2,1-2H3
InChIKeyIKCXIZWZUKFEBC-UHFFFAOYSA-N
XLogP2.97
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(1-chloroethyl)-1-[2-(3-methylphenoxy)ethyl]triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(bromomethyl)-1-[2-(3-methylphenoxy)ethyl]triazole
CID 62401618
1-[1-(2-phenoxyethyl)triazol-4-yl]ethanol
CID 81444678
1-[1-[2-(3,5-dimethylphenoxy)ethyl]triazol-4-yl]ethanamine
CID 114419673
2-methyl-N-[[1-[2-(3-methylphenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine
CID 62452374
N-[[1-[2-(3-methylphenoxy)ethyl]triazol-4-yl]methyl]ethanamine
CID 62452373
[1-[3-(3-methylphenoxy)propyl]triazol-4-yl]methanol
CID 62401478
4-(2-bromoethyl)-1-[3-(3-methylphenoxy)propyl]triazole
CID 62394785
4-(1-bromoethyl)-1-[2-(2,6-dichlorophenoxy)ethyl]triazole
CID 81449598
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
1-[1-[3-(3,4-dimethylphenoxy)propyl]triazol-4-yl]ethanamine
CID 114419864
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
1-[1-[2-(2,4-dichlorophenoxy)ethyl]triazol-4-yl]ethanol
CID 81444223

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloroethyl)-1-[2-(3-methylphenoxy)ethyl]triazole?
The IUPAC name of 4-(1-chloroethyl)-1-[2-(3-methylphenoxy)ethyl]triazole (CID 81449183) is 4-(1-chloroethyl)-1-[2-(3-methylphenoxy)ethyl]triazole.
What is the SMILES notation for 4-(1-chloroethyl)-1-[2-(3-methylphenoxy)ethyl]triazole?
The canonical SMILES for 4-(1-chloroethyl)-1-[2-(3-methylphenoxy)ethyl]triazole is Cc1cccc(OCCn2cc(C(C)Cl)nn2)c1.
What is the InChIKey of 4-(1-chloroethyl)-1-[2-(3-methylphenoxy)ethyl]triazole?
The InChIKey is IKCXIZWZUKFEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-10-4-3-5-12(8-10)18-7-6-17-9-13(11(2)14)15-16-17/h3-5,8-9,11H,6-7H2,1-2H3.
What are the key properties of 4-(1-chloroethyl)-1-[2-(3-methylphenoxy)ethyl]triazole?
4-(1-chloroethyl)-1-[2-(3-methylphenoxy)ethyl]triazole has a molecular weight of 265.74 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloroethyl)-1-[2-(3-methylphenoxy)ethyl]triazole is sourced from PubChem (CID 81449183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).