1-[[2-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole

C11H9Cl2N3O — CID 10423229

IUPAC1-[[2-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
SMILESClc1ccc(C2(Cn3cncn3)CO2)c(Cl)c1
InChIInChI=1S/C11H9Cl2N3O/c12-8-1-2-9(10(13)3-8)11(5-17-11)4-16-7-14-6-15-16/h1-3,6-7H,4-5H2
InChIKeyXSWWLUJJHSNVIB-UHFFFAOYSA-N
MW270.12 g/mol
LogP2.51
Rot. Bonds3

About 1-[[2-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole

1-[[2-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole (PubChem CID 10423229) has the molecular formula C11H9Cl2N3O and a molecular weight of 270.12 g/mol. Its IUPAC name is 1-[[2-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[2-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
PubChem CID10423229
Molecular FormulaC11H9Cl2N3O
Molecular Weight270.12 g/mol
Exact Mass269.01
IUPAC Name1-[[2-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
SMILESClc1ccc(C2(Cn3cncn3)CO2)c(Cl)c1
InChIInChI=1S/C11H9Cl2N3O/c12-8-1-2-9(10(13)3-8)11(5-17-11)4-16-7-14-6-15-16/h1-3,6-7H,4-5H2
InChIKeyXSWWLUJJHSNVIB-UHFFFAOYSA-N
XLogP2.51
TPSA43.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.12
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[2-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole (CID 10423229) is 1-[[2-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[2-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[2-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole is Clc1ccc(C2(Cn3cncn3)CO2)c(Cl)c1.
What is the InChIKey of 1-[[2-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
The InChIKey is XSWWLUJJHSNVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N3O/c12-8-1-2-9(10(13)3-8)11(5-17-11)4-16-7-14-6-15-16/h1-3,6-7H,4-5H2.
What are the key properties of 1-[[2-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
1-[[2-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole has a molecular weight of 270.12 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 10423229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).