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

C11H10Cl2FN3O — CID 169041952

IUPAC1-(4-chloro-3-fluorophenyl)-5-(chloromethyl)-3-(methoxymethyl)-1,2,4-triazole
SMILESCOCc1nc(CCl)n(-c2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C11H10Cl2FN3O/c1-18-6-10-15-11(5-12)17(16-10)7-2-3-8(13)9(14)4-7/h2-4H,5-6H2,1H3
InChIKeyJYDZFSICFXGKFX-UHFFFAOYSA-N
MW290.12 g/mol
LogP2.94
Rot. Bonds4

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

1-(4-chloro-3-fluorophenyl)-5-(chloromethyl)-3-(methoxymethyl)-1,2,4-triazole (PubChem CID 169041952) has the molecular formula C11H10Cl2FN3O and a molecular weight of 290.12 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-5-(chloromethyl)-3-(methoxymethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-5-(chloromethyl)-3-(methoxymethyl)-1,2,4-triazole
PubChem CID169041952
Molecular FormulaC11H10Cl2FN3O
Molecular Weight290.12 g/mol
Exact Mass289.02
IUPAC Name1-(4-chloro-3-fluorophenyl)-5-(chloromethyl)-3-(methoxymethyl)-1,2,4-triazole
SMILESCOCc1nc(CCl)n(-c2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C11H10Cl2FN3O/c1-18-6-10-15-11(5-12)17(16-10)7-2-3-8(13)9(14)4-7/h2-4H,5-6H2,1H3
InChIKeyJYDZFSICFXGKFX-UHFFFAOYSA-N
XLogP2.94
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.12
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4-chloro-3-fluorophenyl)-5-(chloromethyl)-3-(methoxymethyl)-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 1-(4-chloro-3-fluorophenyl)-5-(chloromethyl)-3-(methoxymethyl)-1,2,4-triazole?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-5-(chloromethyl)-3-(methoxymethyl)-1,2,4-triazole (CID 169041952) is 1-(4-chloro-3-fluorophenyl)-5-(chloromethyl)-3-(methoxymethyl)-1,2,4-triazole.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-5-(chloromethyl)-3-(methoxymethyl)-1,2,4-triazole?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-5-(chloromethyl)-3-(methoxymethyl)-1,2,4-triazole is COCc1nc(CCl)n(-c2ccc(Cl)c(F)c2)n1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-5-(chloromethyl)-3-(methoxymethyl)-1,2,4-triazole?
The InChIKey is JYDZFSICFXGKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2FN3O/c1-18-6-10-15-11(5-12)17(16-10)7-2-3-8(13)9(14)4-7/h2-4H,5-6H2,1H3.
What are the key properties of 1-(4-chloro-3-fluorophenyl)-5-(chloromethyl)-3-(methoxymethyl)-1,2,4-triazole?
1-(4-chloro-3-fluorophenyl)-5-(chloromethyl)-3-(methoxymethyl)-1,2,4-triazole has a molecular weight of 290.12 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-5-(chloromethyl)-3-(methoxymethyl)-1,2,4-triazole is sourced from PubChem (CID 169041952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).