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

C11H10ClN3O — CID 11776250

IUPAC1-[[2-(4-chlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
SMILESClc1ccc(C2(Cn3cncn3)CO2)cc1
InChIInChI=1S/C11H10ClN3O/c12-10-3-1-9(2-4-10)11(6-16-11)5-15-8-13-7-14-15/h1-4,7-8H,5-6H2
InChIKeyNBOLCYMSWHMIDF-UHFFFAOYSA-N
MW235.67 g/mol
LogP1.86
Rot. Bonds3

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

1-[[2-(4-chlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole (PubChem CID 11776250) has the molecular formula C11H10ClN3O and a molecular weight of 235.67 g/mol. Its IUPAC name is 1-[[2-(4-chlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[2-(4-chlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
PubChem CID11776250
Molecular FormulaC11H10ClN3O
Molecular Weight235.67 g/mol
Exact Mass235.05
IUPAC Name1-[[2-(4-chlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
SMILESClc1ccc(C2(Cn3cncn3)CO2)cc1
InChIInChI=1S/C11H10ClN3O/c12-10-3-1-9(2-4-10)11(6-16-11)5-15-8-13-7-14-15/h1-4,7-8H,5-6H2
InChIKeyNBOLCYMSWHMIDF-UHFFFAOYSA-N
XLogP1.86
TPSA43.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 51.86
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-(4-chlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[2-(4-chlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole (CID 11776250) is 1-[[2-(4-chlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[2-(4-chlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[2-(4-chlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole is Clc1ccc(C2(Cn3cncn3)CO2)cc1.
What is the InChIKey of 1-[[2-(4-chlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
The InChIKey is NBOLCYMSWHMIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O/c12-10-3-1-9(2-4-10)11(6-16-11)5-15-8-13-7-14-15/h1-4,7-8H,5-6H2.
What are the key properties of 1-[[2-(4-chlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
1-[[2-(4-chlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole has a molecular weight of 235.67 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-chlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 11776250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).