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

C10H9Cl2N3O — CID 167813068

IUPAC5-[1-(3,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole
SMILESCC(Oc1ccc(Cl)c(Cl)c1)c1ncn[nH]1
InChIInChI=1S/C10H9Cl2N3O/c1-6(10-13-5-14-15-10)16-7-2-3-8(11)9(12)4-7/h2-6H,1H3,(H,13,14,15)
InChIKeyXQIHLRYGIHPAST-UHFFFAOYSA-N
MW258.11 g/mol
LogP3.25
Rot. Bonds3

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

5-[1-(3,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole (PubChem CID 167813068) has the molecular formula C10H9Cl2N3O and a molecular weight of 258.11 g/mol. Its IUPAC name is 5-[1-(3,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[1-(3,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole
PubChem CID167813068
Molecular FormulaC10H9Cl2N3O
Molecular Weight258.11 g/mol
Exact Mass257.01
IUPAC Name5-[1-(3,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole
SMILESCC(Oc1ccc(Cl)c(Cl)c1)c1ncn[nH]1
InChIInChI=1S/C10H9Cl2N3O/c1-6(10-13-5-14-15-10)16-7-2-3-8(11)9(12)4-7/h2-6H,1H3,(H,13,14,15)
InChIKeyXQIHLRYGIHPAST-UHFFFAOYSA-N
XLogP3.25
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.11
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[1-(3,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole (CID 167813068) is 5-[1-(3,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[1-(3,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[1-(3,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole is CC(Oc1ccc(Cl)c(Cl)c1)c1ncn[nH]1.
What is the InChIKey of 5-[1-(3,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole?
The InChIKey is XQIHLRYGIHPAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2N3O/c1-6(10-13-5-14-15-10)16-7-2-3-8(11)9(12)4-7/h2-6H,1H3,(H,13,14,15).
What are the key properties of 5-[1-(3,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole?
5-[1-(3,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole has a molecular weight of 258.11 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole is sourced from PubChem (CID 167813068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).