3-(chloromethyl)-4-ethyl-5-(3-fluorophenyl)-1,2,4-triazole

C11H11ClFN3 — CID 115398189

IUPAC3-(chloromethyl)-4-ethyl-5-(3-fluorophenyl)-1,2,4-triazole
SMILESCCn1c(CCl)nnc1-c1cccc(F)c1
InChIInChI=1S/C11H11ClFN3/c1-2-16-10(7-12)14-15-11(16)8-4-3-5-9(13)6-8/h3-6H,2,7H2,1H3
InChIKeyVEKRVORUSONMTI-UHFFFAOYSA-N
MW239.68 g/mol
LogP2.84
Rot. Bonds3

About 3-(chloromethyl)-4-ethyl-5-(3-fluorophenyl)-1,2,4-triazole

3-(chloromethyl)-4-ethyl-5-(3-fluorophenyl)-1,2,4-triazole (PubChem CID 115398189) has the molecular formula C11H11ClFN3 and a molecular weight of 239.68 g/mol. Its IUPAC name is 3-(chloromethyl)-4-ethyl-5-(3-fluorophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-ethyl-5-(3-fluorophenyl)-1,2,4-triazole
PubChem CID115398189
Molecular FormulaC11H11ClFN3
Molecular Weight239.68 g/mol
Exact Mass239.06
IUPAC Name3-(chloromethyl)-4-ethyl-5-(3-fluorophenyl)-1,2,4-triazole
SMILESCCn1c(CCl)nnc1-c1cccc(F)c1
InChIInChI=1S/C11H11ClFN3/c1-2-16-10(7-12)14-15-11(16)8-4-3-5-9(13)6-8/h3-6H,2,7H2,1H3
InChIKeyVEKRVORUSONMTI-UHFFFAOYSA-N
XLogP2.84
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.68
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(chloromethyl)-4-ethyl-5-(3-fluorophenyl)-1,2,4-triazole 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 3-(chloromethyl)-4-ethyl-5-(3-fluorophenyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-ethyl-5-(3-fluorophenyl)-1,2,4-triazole (CID 115398189) is 3-(chloromethyl)-4-ethyl-5-(3-fluorophenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-ethyl-5-(3-fluorophenyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-ethyl-5-(3-fluorophenyl)-1,2,4-triazole is CCn1c(CCl)nnc1-c1cccc(F)c1.
What is the InChIKey of 3-(chloromethyl)-4-ethyl-5-(3-fluorophenyl)-1,2,4-triazole?
The InChIKey is VEKRVORUSONMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN3/c1-2-16-10(7-12)14-15-11(16)8-4-3-5-9(13)6-8/h3-6H,2,7H2,1H3.
What are the key properties of 3-(chloromethyl)-4-ethyl-5-(3-fluorophenyl)-1,2,4-triazole?
3-(chloromethyl)-4-ethyl-5-(3-fluorophenyl)-1,2,4-triazole has a molecular weight of 239.68 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-ethyl-5-(3-fluorophenyl)-1,2,4-triazole is sourced from PubChem (CID 115398189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).