1-[3-chloro-4-(4-chlorophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanone

C16H11Cl2N3O2 — CID 90169404

IUPAC1-[3-chloro-4-(4-chlorophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C16H11Cl2N3O2/c17-12-2-4-13(5-3-12)23-16-6-1-11(7-14(16)18)15(22)8-21-10-19-9-20-21/h1-7,9-10H,8H2
InChIKeyKTBXPCHFLXPCFR-UHFFFAOYSA-N
MW348.19 g/mol
LogP4.26
Rot. Bonds5

About 1-[3-chloro-4-(4-chlorophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanone

1-[3-chloro-4-(4-chlorophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 90169404) has the molecular formula C16H11Cl2N3O2 and a molecular weight of 348.19 g/mol. Its IUPAC name is 1-[3-chloro-4-(4-chlorophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[3-chloro-4-(4-chlorophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID90169404
Molecular FormulaC16H11Cl2N3O2
Molecular Weight348.19 g/mol
Exact Mass347.02
IUPAC Name1-[3-chloro-4-(4-chlorophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C16H11Cl2N3O2/c17-12-2-4-13(5-3-12)23-16-6-1-11(7-14(16)18)15(22)8-21-10-19-9-20-21/h1-7,9-10H,8H2
InChIKeyKTBXPCHFLXPCFR-UHFFFAOYSA-N
XLogP4.26
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.19
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(4-chlorophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[3-chloro-4-(4-chlorophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanone (CID 90169404) is 1-[3-chloro-4-(4-chlorophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[3-chloro-4-(4-chlorophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[3-chloro-4-(4-chlorophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanone is O=C(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(4-chlorophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is KTBXPCHFLXPCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3O2/c17-12-2-4-13(5-3-12)23-16-6-1-11(7-14(16)18)15(22)8-21-10-19-9-20-21/h1-7,9-10H,8H2.
What are the key properties of 1-[3-chloro-4-(4-chlorophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanone?
1-[3-chloro-4-(4-chlorophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 348.19 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(4-chlorophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 90169404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).