2-(benzotriazol-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone

C18H18ClN5O — CID 26026302

IUPAC2-(benzotriazol-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
SMILESO=C(Cn1nnc2ccccc21)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C18H18ClN5O/c19-14-4-3-5-15(12-14)22-8-10-23(11-9-22)18(25)13-24-17-7-2-1-6-16(17)20-21-24/h1-7,12H,8-11,13H2
InChIKeyYOAGKJQOOFSKIF-UHFFFAOYSA-N
MW355.83 g/mol
LogP2.43
Rot. Bonds3

About 2-(benzotriazol-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone

2-(benzotriazol-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone (PubChem CID 26026302) has the molecular formula C18H18ClN5O and a molecular weight of 355.83 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
PubChem CID26026302
Molecular FormulaC18H18ClN5O
Molecular Weight355.83 g/mol
Exact Mass355.12
IUPAC Name2-(benzotriazol-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
SMILESO=C(Cn1nnc2ccccc21)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C18H18ClN5O/c19-14-4-3-5-15(12-14)22-8-10-23(11-9-22)18(25)13-24-17-7-2-1-6-16(17)20-21-24/h1-7,12H,8-11,13H2
InChIKeyYOAGKJQOOFSKIF-UHFFFAOYSA-N
XLogP2.43
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1H-benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(dimethylamino)phenyl]acetamide
CID 156907083
2-Benzotriazol-1-yl-N-(3-chloro-4-fluoro-phenyl)-N-[(2-methoxy-ethylcarbamoyl)-methyl]-acetamide
CID 648316
3-Benzotriazol-1-yl-1-(4-phenyl-piperazin-1-yl)-propan-1-one
CID 653134
CHO-MSK-00c5269a-1
CID 156906974
CHO-MSK-00c5269a-4
CID 156906976
CHO-MSK-00c5269a-5
CID 156906977
Mat-pos-06036648-5
CID 156907123
2-(1H-benzotriazol-1-yl)-N-(3-chlorophenyl)acetamide
CID 3398980
2-Benzotriazol-1-yl-1-piperidin-1-yl-ethanone
CID 863032
N-Cyclohexyl-2-[4-(5-fluoro-benzotriazol-1-yl)-piperidin-1-yl]-acetamide
CID 655318
3-(1H-1,2,3-benzotriazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
CID 60159452
2-(1H-benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide
CID 51189284

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(benzotriazol-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone (CID 26026302) is 2-(benzotriazol-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(benzotriazol-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(benzotriazol-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone is O=C(Cn1nnc2ccccc21)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 2-(benzotriazol-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone?
The InChIKey is YOAGKJQOOFSKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O/c19-14-4-3-5-15(12-14)22-8-10-23(11-9-22)18(25)13-24-17-7-2-1-6-16(17)20-21-24/h1-7,12H,8-11,13H2.
What are the key properties of 2-(benzotriazol-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone?
2-(benzotriazol-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone has a molecular weight of 355.83 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 26026302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).