1-piperazin-1-yl-2-[4-(triazol-1-yl)phenoxy]ethanone;hydrochloride

C14H18ClN5O2 — CID 67980821

IUPAC1-piperazin-1-yl-2-[4-(triazol-1-yl)phenoxy]ethanone;hydrochloride
SMILESCl.O=C(COc1ccc(-n2ccnn2)cc1)N1CCNCC1
InChIInChI=1S/C14H17N5O2.ClH/c20-14(18-8-5-15-6-9-18)11-21-13-3-1-12(2-4-13)19-10-7-16-17-19;/h1-4,7,10,15H,5-6,8-9,11H2;1H
InChIKeyYESLDOTUJMJXJC-UHFFFAOYSA-N
MW323.78 g/mol
LogP0.50
Rot. Bonds4

About 1-piperazin-1-yl-2-[4-(triazol-1-yl)phenoxy]ethanone;hydrochloride

1-piperazin-1-yl-2-[4-(triazol-1-yl)phenoxy]ethanone;hydrochloride (PubChem CID 67980821) has the molecular formula C14H18ClN5O2 and a molecular weight of 323.78 g/mol. Its IUPAC name is 1-piperazin-1-yl-2-[4-(triazol-1-yl)phenoxy]ethanone;hydrochloride.

Molecular Properties

Compound Name1-piperazin-1-yl-2-[4-(triazol-1-yl)phenoxy]ethanone;hydrochloride
PubChem CID67980821
Molecular FormulaC14H18ClN5O2
Molecular Weight323.78 g/mol
Exact Mass323.11
IUPAC Name1-piperazin-1-yl-2-[4-(triazol-1-yl)phenoxy]ethanone;hydrochloride
SMILESCl.O=C(COc1ccc(-n2ccnn2)cc1)N1CCNCC1
InChIInChI=1S/C14H17N5O2.ClH/c20-14(18-8-5-15-6-9-18)11-21-13-3-1-12(2-4-13)19-10-7-16-17-19;/h1-4,7,10,15H,5-6,8-9,11H2;1H
InChIKeyYESLDOTUJMJXJC-UHFFFAOYSA-N
XLogP0.50
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-piperazin-1-yl-2-[4-(triazol-1-yl)phenoxy]ethanone;hydrochloride?
The IUPAC name of 1-piperazin-1-yl-2-[4-(triazol-1-yl)phenoxy]ethanone;hydrochloride (CID 67980821) is 1-piperazin-1-yl-2-[4-(triazol-1-yl)phenoxy]ethanone;hydrochloride.
What is the SMILES notation for 1-piperazin-1-yl-2-[4-(triazol-1-yl)phenoxy]ethanone;hydrochloride?
The canonical SMILES for 1-piperazin-1-yl-2-[4-(triazol-1-yl)phenoxy]ethanone;hydrochloride is Cl.O=C(COc1ccc(-n2ccnn2)cc1)N1CCNCC1.
What is the InChIKey of 1-piperazin-1-yl-2-[4-(triazol-1-yl)phenoxy]ethanone;hydrochloride?
The InChIKey is YESLDOTUJMJXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2.ClH/c20-14(18-8-5-15-6-9-18)11-21-13-3-1-12(2-4-13)19-10-7-16-17-19;/h1-4,7,10,15H,5-6,8-9,11H2;1H.
What are the key properties of 1-piperazin-1-yl-2-[4-(triazol-1-yl)phenoxy]ethanone;hydrochloride?
1-piperazin-1-yl-2-[4-(triazol-1-yl)phenoxy]ethanone;hydrochloride has a molecular weight of 323.78 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperazin-1-yl-2-[4-(triazol-1-yl)phenoxy]ethanone;hydrochloride is sourced from PubChem (CID 67980821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).