2-(4-chlorophenoxy)-1-(1,2,4-triazol-4-yl)ethanone

C10H8ClN3O2 — CID 1078975

IUPAC2-(4-chlorophenoxy)-1-(1,2,4-triazol-4-yl)ethanone
SMILESO=C(COc1ccc(Cl)cc1)n1cnnc1
InChIInChI=1S/C10H8ClN3O2/c11-8-1-3-9(4-2-8)16-5-10(15)14-6-12-13-7-14/h1-4,6-7H,5H2
InChIKeyIAGCDVPDLQCXEU-UHFFFAOYSA-N
MW237.65 g/mol
LogP1.65
Rot. Bonds3

About 2-(4-chlorophenoxy)-1-(1,2,4-triazol-4-yl)ethanone

2-(4-chlorophenoxy)-1-(1,2,4-triazol-4-yl)ethanone (PubChem CID 1078975) has the molecular formula C10H8ClN3O2 and a molecular weight of 237.65 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-(1,2,4-triazol-4-yl)ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-(1,2,4-triazol-4-yl)ethanone
PubChem CID1078975
Molecular FormulaC10H8ClN3O2
Molecular Weight237.65 g/mol
Exact Mass237.03
IUPAC Name2-(4-chlorophenoxy)-1-(1,2,4-triazol-4-yl)ethanone
SMILESO=C(COc1ccc(Cl)cc1)n1cnnc1
InChIInChI=1S/C10H8ClN3O2/c11-8-1-3-9(4-2-8)16-5-10(15)14-6-12-13-7-14/h1-4,6-7H,5H2
InChIKeyIAGCDVPDLQCXEU-UHFFFAOYSA-N
XLogP1.65
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.65
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-(1,2,4-triazol-4-yl)ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-(1,2,4-triazol-4-yl)ethanone (CID 1078975) is 2-(4-chlorophenoxy)-1-(1,2,4-triazol-4-yl)ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-(1,2,4-triazol-4-yl)ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-(1,2,4-triazol-4-yl)ethanone is O=C(COc1ccc(Cl)cc1)n1cnnc1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-(1,2,4-triazol-4-yl)ethanone?
The InChIKey is IAGCDVPDLQCXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O2/c11-8-1-3-9(4-2-8)16-5-10(15)14-6-12-13-7-14/h1-4,6-7H,5H2.
What are the key properties of 2-(4-chlorophenoxy)-1-(1,2,4-triazol-4-yl)ethanone?
2-(4-chlorophenoxy)-1-(1,2,4-triazol-4-yl)ethanone has a molecular weight of 237.65 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-(1,2,4-triazol-4-yl)ethanone is sourced from PubChem (CID 1078975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).