2-(2,4-dichlorophenoxy)-1-[4-[2-(1-methyltriazol-4-yl)ethyl]piperazin-1-yl]ethanone

C17H21Cl2N5O2 — CID 136554842

IUPAC2-(2,4-dichlorophenoxy)-1-[4-[2-(1-methyltriazol-4-yl)ethyl]piperazin-1-yl]ethanone
SMILESCn1cc(CCN2CCN(C(=O)COc3ccc(Cl)cc3Cl)CC2)nn1
InChIInChI=1S/C17H21Cl2N5O2/c1-22-11-14(20-21-22)4-5-23-6-8-24(9-7-23)17(25)12-26-16-3-2-13(18)10-15(16)19/h2-3,10-11H,4-9,12H2,1H3
InChIKeyNACPZTTZFIVEEZ-UHFFFAOYSA-N
MW398.29 g/mol
LogP1.89
Rot. Bonds6

About 2-(2,4-dichlorophenoxy)-1-[4-[2-(1-methyltriazol-4-yl)ethyl]piperazin-1-yl]ethanone

2-(2,4-dichlorophenoxy)-1-[4-[2-(1-methyltriazol-4-yl)ethyl]piperazin-1-yl]ethanone (PubChem CID 136554842) has the molecular formula C17H21Cl2N5O2 and a molecular weight of 398.29 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-1-[4-[2-(1-methyltriazol-4-yl)ethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-1-[4-[2-(1-methyltriazol-4-yl)ethyl]piperazin-1-yl]ethanone
PubChem CID136554842
Molecular FormulaC17H21Cl2N5O2
Molecular Weight398.29 g/mol
Exact Mass397.11
IUPAC Name2-(2,4-dichlorophenoxy)-1-[4-[2-(1-methyltriazol-4-yl)ethyl]piperazin-1-yl]ethanone
SMILESCn1cc(CCN2CCN(C(=O)COc3ccc(Cl)cc3Cl)CC2)nn1
InChIInChI=1S/C17H21Cl2N5O2/c1-22-11-14(20-21-22)4-5-23-6-8-24(9-7-23)17(25)12-26-16-3-2-13(18)10-15(16)19/h2-3,10-11H,4-9,12H2,1H3
InChIKeyNACPZTTZFIVEEZ-UHFFFAOYSA-N
XLogP1.89
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-1-[4-[2-(1-methyltriazol-4-yl)ethyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(2,4-dichlorophenoxy)-1-[4-[2-(1-methyltriazol-4-yl)ethyl]piperazin-1-yl]ethanone (CID 136554842) is 2-(2,4-dichlorophenoxy)-1-[4-[2-(1-methyltriazol-4-yl)ethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-1-[4-[2-(1-methyltriazol-4-yl)ethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-1-[4-[2-(1-methyltriazol-4-yl)ethyl]piperazin-1-yl]ethanone is Cn1cc(CCN2CCN(C(=O)COc3ccc(Cl)cc3Cl)CC2)nn1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-1-[4-[2-(1-methyltriazol-4-yl)ethyl]piperazin-1-yl]ethanone?
The InChIKey is NACPZTTZFIVEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N5O2/c1-22-11-14(20-21-22)4-5-23-6-8-24(9-7-23)17(25)12-26-16-3-2-13(18)10-15(16)19/h2-3,10-11H,4-9,12H2,1H3.
What are the key properties of 2-(2,4-dichlorophenoxy)-1-[4-[2-(1-methyltriazol-4-yl)ethyl]piperazin-1-yl]ethanone?
2-(2,4-dichlorophenoxy)-1-[4-[2-(1-methyltriazol-4-yl)ethyl]piperazin-1-yl]ethanone has a molecular weight of 398.29 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-1-[4-[2-(1-methyltriazol-4-yl)ethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 136554842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).