1-(4-acetylpiperazin-1-yl)-2-[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]ethanone

C17H20ClN5O3 — CID 136559262

IUPAC1-(4-acetylpiperazin-1-yl)-2-[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]ethanone
SMILESCOc1ccc(Cl)cc1-c1cn(CC(=O)N2CCN(C(C)=O)CC2)nn1
InChIInChI=1S/C17H20ClN5O3/c1-12(24)21-5-7-22(8-6-21)17(25)11-23-10-15(19-20-23)14-9-13(18)3-4-16(14)26-2/h3-4,9-10H,5-8,11H2,1-2H3
InChIKeyJFGGUDTWEYHHEA-UHFFFAOYSA-N
MW377.83 g/mol
LogP1.30
Rot. Bonds4

About 1-(4-acetylpiperazin-1-yl)-2-[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]ethanone

1-(4-acetylpiperazin-1-yl)-2-[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]ethanone (PubChem CID 136559262) has the molecular formula C17H20ClN5O3 and a molecular weight of 377.83 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-2-[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-2-[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]ethanone
PubChem CID136559262
Molecular FormulaC17H20ClN5O3
Molecular Weight377.83 g/mol
Exact Mass377.13
IUPAC Name1-(4-acetylpiperazin-1-yl)-2-[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]ethanone
SMILESCOc1ccc(Cl)cc1-c1cn(CC(=O)N2CCN(C(C)=O)CC2)nn1
InChIInChI=1S/C17H20ClN5O3/c1-12(24)21-5-7-22(8-6-21)17(25)11-23-10-15(19-20-23)14-9-13(18)3-4-16(14)26-2/h3-4,9-10H,5-8,11H2,1-2H3
InChIKeyJFGGUDTWEYHHEA-UHFFFAOYSA-N
XLogP1.30
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]ethanone?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]ethanone (CID 136559262) is 1-(4-acetylpiperazin-1-yl)-2-[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]ethanone.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-2-[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]ethanone?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-2-[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]ethanone is COc1ccc(Cl)cc1-c1cn(CC(=O)N2CCN(C(C)=O)CC2)nn1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-2-[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]ethanone?
The InChIKey is JFGGUDTWEYHHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O3/c1-12(24)21-5-7-22(8-6-21)17(25)11-23-10-15(19-20-23)14-9-13(18)3-4-16(14)26-2/h3-4,9-10H,5-8,11H2,1-2H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-2-[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]ethanone?
1-(4-acetylpiperazin-1-yl)-2-[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]ethanone has a molecular weight of 377.83 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-2-[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]ethanone is sourced from PubChem (CID 136559262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).