1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1,2,4-triazol-1-yl)phenyl]ethane-1,2-dione

C22H21N5O3 — CID 24994153

IUPAC1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1,2,4-triazol-1-yl)phenyl]ethane-1,2-dione
SMILESCC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C22H21N5O3/c1-16-13-25(21(29)18-5-3-2-4-6-18)11-12-26(16)22(30)20(28)17-7-9-19(10-8-17)27-15-23-14-24-27/h2-10,14-16H,11-13H2,1H3
InChIKeyXECGARSGBUCPLE-UHFFFAOYSA-N
MW403.44 g/mol
LogP1.82
Rot. Bonds4

About 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1,2,4-triazol-1-yl)phenyl]ethane-1,2-dione

1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1,2,4-triazol-1-yl)phenyl]ethane-1,2-dione (PubChem CID 24994153) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1,2,4-triazol-1-yl)phenyl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1,2,4-triazol-1-yl)phenyl]ethane-1,2-dione
PubChem CID24994153
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1,2,4-triazol-1-yl)phenyl]ethane-1,2-dione
SMILESCC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C22H21N5O3/c1-16-13-25(21(29)18-5-3-2-4-6-18)11-12-26(16)22(30)20(28)17-7-9-19(10-8-17)27-15-23-14-24-27/h2-10,14-16H,11-13H2,1H3
InChIKeyXECGARSGBUCPLE-UHFFFAOYSA-N
XLogP1.82
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetylphenyl)-N'-[1-(3-methylbenzyl)-1H-1,2,4-triazol-3-yl]urea
CID 2207551
N-(4-acetylphenyl)-4-(1H-tetrazol-1-yl)benzamide
CID 864758
1'-[4-(1H-tetrazol-1-yl)benzoyl]-1,4'-bipiperidine-4'-carboxamide
CID 1267908
1-(diphenylmethyl)-4-[4-(1H-tetrazol-1-yl)benzoyl]piperazine
CID 2355819
N-(4-acetylphenyl)-1-phenyl-1H-1,2,4-triazole-3-carboxamide
CID 2984874
N-[1-(4-isobutylbenzyl)-3-piperidyl]-3-(1,2,4-triazol-4-yl)benzamide
CID 24792032
[(3R,4R)-4-amino-1-(4-[1,2,4]triazol-1-yl-benzoyl)-pyrrolidin-3-yl]-pyrrolidin-1-yl-methanone
CID 44443296
N-[2-(cyclohexen-1-yl)ethyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 9120296
4-(dimethylamino)-N-[3-(1,2,4-triazol-1-yl)propyl]benzamide
CID 13588891
(Z)-1-(4-fluoro-2-piperidin-1-ylphenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 76328205
4-[1,2,4]Triazol-1-yl-benzoic acid 3-(2-methyl-1,2,3,4-tetrahydro-isoquinolin-7-ylcarbamoyl)-benzylamide
CID 66656155
Propan-2-yl 4-[cyclopropyl-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]amino]piperidine-1-carboxylate
CID 89995711

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1,2,4-triazol-1-yl)phenyl]ethane-1,2-dione?
The IUPAC name of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1,2,4-triazol-1-yl)phenyl]ethane-1,2-dione (CID 24994153) is 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1,2,4-triazol-1-yl)phenyl]ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1,2,4-triazol-1-yl)phenyl]ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1,2,4-triazol-1-yl)phenyl]ethane-1,2-dione is CC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-n2cncn2)cc1.
What is the InChIKey of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1,2,4-triazol-1-yl)phenyl]ethane-1,2-dione?
The InChIKey is XECGARSGBUCPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-16-13-25(21(29)18-5-3-2-4-6-18)11-12-26(16)22(30)20(28)17-7-9-19(10-8-17)27-15-23-14-24-27/h2-10,14-16H,11-13H2,1H3.
What are the key properties of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1,2,4-triazol-1-yl)phenyl]ethane-1,2-dione?
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1,2,4-triazol-1-yl)phenyl]ethane-1,2-dione has a molecular weight of 403.44 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1,2,4-triazol-1-yl)phenyl]ethane-1,2-dione is sourced from PubChem (CID 24994153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).