5-[(4-chlorophenoxy)methyl]-3-ethyl-1H-1,2,4-triazole

C11H12ClN3O — CID 61278331

IUPAC5-[(4-chlorophenoxy)methyl]-3-ethyl-1H-1,2,4-triazole
SMILESCCc1n[nH]c(COc2ccc(Cl)cc2)n1
InChIInChI=1S/C11H12ClN3O/c1-2-10-13-11(15-14-10)7-16-9-5-3-8(12)4-6-9/h3-6H,2,7H2,1H3,(H,13,14,15)
InChIKeyVUHSSBZQHNSLQE-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.60
Rot. Bonds4

About 5-[(4-chlorophenoxy)methyl]-3-ethyl-1H-1,2,4-triazole

5-[(4-chlorophenoxy)methyl]-3-ethyl-1H-1,2,4-triazole (PubChem CID 61278331) has the molecular formula C11H12ClN3O and a molecular weight of 237.69 g/mol. Its IUPAC name is 5-[(4-chlorophenoxy)methyl]-3-ethyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(4-chlorophenoxy)methyl]-3-ethyl-1H-1,2,4-triazole
PubChem CID61278331
Molecular FormulaC11H12ClN3O
Molecular Weight237.69 g/mol
Exact Mass237.07
IUPAC Name5-[(4-chlorophenoxy)methyl]-3-ethyl-1H-1,2,4-triazole
SMILESCCc1n[nH]c(COc2ccc(Cl)cc2)n1
InChIInChI=1S/C11H12ClN3O/c1-2-10-13-11(15-14-10)7-16-9-5-3-8(12)4-6-9/h3-6H,2,7H2,1H3,(H,13,14,15)
InChIKeyVUHSSBZQHNSLQE-UHFFFAOYSA-N
XLogP2.60
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[(4-chlorophenoxy)methyl]-3-ethyl-1H-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 5-[(4-chlorophenoxy)methyl]-3-ethyl-1H-1,2,4-triazole?
The IUPAC name of 5-[(4-chlorophenoxy)methyl]-3-ethyl-1H-1,2,4-triazole (CID 61278331) is 5-[(4-chlorophenoxy)methyl]-3-ethyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(4-chlorophenoxy)methyl]-3-ethyl-1H-1,2,4-triazole?
The canonical SMILES for 5-[(4-chlorophenoxy)methyl]-3-ethyl-1H-1,2,4-triazole is CCc1n[nH]c(COc2ccc(Cl)cc2)n1.
What is the InChIKey of 5-[(4-chlorophenoxy)methyl]-3-ethyl-1H-1,2,4-triazole?
The InChIKey is VUHSSBZQHNSLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O/c1-2-10-13-11(15-14-10)7-16-9-5-3-8(12)4-6-9/h3-6H,2,7H2,1H3,(H,13,14,15).
What are the key properties of 5-[(4-chlorophenoxy)methyl]-3-ethyl-1H-1,2,4-triazole?
5-[(4-chlorophenoxy)methyl]-3-ethyl-1H-1,2,4-triazole has a molecular weight of 237.69 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenoxy)methyl]-3-ethyl-1H-1,2,4-triazole is sourced from PubChem (CID 61278331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).