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

C12H11Cl2N3O3 — CID 100760518

IUPACethyl 5-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(COc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C12H11Cl2N3O3/c1-2-19-12(18)11-15-10(16-17-11)6-20-9-4-3-7(13)5-8(9)14/h3-5H,2,6H2,1H3,(H,15,16,17)
InChIKeyXZFVEBOPJXIJHY-UHFFFAOYSA-N
MW316.14 g/mol
LogP2.87
Rot. Bonds5

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

ethyl 5-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazole-3-carboxylate (PubChem CID 100760518) has the molecular formula C12H11Cl2N3O3 and a molecular weight of 316.14 g/mol. Its IUPAC name is ethyl 5-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazole-3-carboxylate
PubChem CID100760518
Molecular FormulaC12H11Cl2N3O3
Molecular Weight316.14 g/mol
Exact Mass315.02
IUPAC Nameethyl 5-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(COc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C12H11Cl2N3O3/c1-2-19-12(18)11-15-10(16-17-11)6-20-9-4-3-7(13)5-8(9)14/h3-5H,2,6H2,1H3,(H,15,16,17)
InChIKeyXZFVEBOPJXIJHY-UHFFFAOYSA-N
XLogP2.87
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazole-3-carboxylate (CID 100760518) is ethyl 5-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1n[nH]c(COc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of ethyl 5-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is XZFVEBOPJXIJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N3O3/c1-2-19-12(18)11-15-10(16-17-11)6-20-9-4-3-7(13)5-8(9)14/h3-5H,2,6H2,1H3,(H,15,16,17).
What are the key properties of ethyl 5-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 316.14 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2,4-dichlorophenoxy)methyl]-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 100760518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).