3-butyl-1-methyl-4-[4-(1H-1,2,4-triazol-5-yl)benzoyl]piperazin-2-one

C18H23N5O2 — CID 70745000

IUPAC3-butyl-1-methyl-4-[4-(1H-1,2,4-triazol-5-yl)benzoyl]piperazin-2-one
SMILESCCCCC1C(=O)N(C)CCN1C(=O)c1ccc(-c2ncn[nH]2)cc1
InChIInChI=1S/C18H23N5O2/c1-3-4-5-15-18(25)22(2)10-11-23(15)17(24)14-8-6-13(7-9-14)16-19-12-20-21-16/h6-9,12,15H,3-5,10-11H2,1-2H3,(H,19,20,21)
InChIKeyJEFUXPJNCPEUHZ-UHFFFAOYSA-N
MW341.41 g/mol
LogP1.94
Rot. Bonds5

About 3-butyl-1-methyl-4-[4-(1H-1,2,4-triazol-5-yl)benzoyl]piperazin-2-one

3-butyl-1-methyl-4-[4-(1H-1,2,4-triazol-5-yl)benzoyl]piperazin-2-one (PubChem CID 70745000) has the molecular formula C18H23N5O2 and a molecular weight of 341.41 g/mol. Its IUPAC name is 3-butyl-1-methyl-4-[4-(1H-1,2,4-triazol-5-yl)benzoyl]piperazin-2-one.

Molecular Properties

Compound Name3-butyl-1-methyl-4-[4-(1H-1,2,4-triazol-5-yl)benzoyl]piperazin-2-one
PubChem CID70745000
Molecular FormulaC18H23N5O2
Molecular Weight341.41 g/mol
Exact Mass341.19
IUPAC Name3-butyl-1-methyl-4-[4-(1H-1,2,4-triazol-5-yl)benzoyl]piperazin-2-one
SMILESCCCCC1C(=O)N(C)CCN1C(=O)c1ccc(-c2ncn[nH]2)cc1
InChIInChI=1S/C18H23N5O2/c1-3-4-5-15-18(25)22(2)10-11-23(15)17(24)14-8-6-13(7-9-14)16-19-12-20-21-16/h6-9,12,15H,3-5,10-11H2,1-2H3,(H,19,20,21)
InChIKeyJEFUXPJNCPEUHZ-UHFFFAOYSA-N
XLogP1.94
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-butyl-1-methyl-4-[4-(1H-1,2,4-triazol-5-yl)benzoyl]piperazin-2-one with MolForge

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Related Compounds

(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-{4-[3-(1H-1,2,4-triazol-3-yl)phenyl]phenyl}butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895844
4-(1-(4-Cyclobutyl-2-methyl-5-(4H-1,2,4-triazol-3-yl)benzoyl)piperidin-4-yl)benzonitrile
CID 68288641
(4-benzylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone
CID 589634
5-(5-(4-(4-Cyanophenyl)piperidine-1-carbonyl)-2,4-dimethylphenyl)-N,N-dimethyl-4H-1,2,4-triazole-3-carboxamide
CID 68288755
4-{Cyclopropyl-[4-(1-methyl-1H-[1,2,4]triazol-3-yl)-benzoyl]-amino}-piperidine-1-carboxylic acid tert-butyl ester
CID 73387822
4-{Cyclopropyl-[4-(2-methyl-2H-[1,2,4]triazol-3-yl)-benzoyl]-amino}-piperidine-1-carboxylic acid tert-butyl ester
CID 73387823
3,4-difluoro-N-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 3232163
1-(4-Fluorobenzoyl)-4-(5-phenyl-4H-1,2,4-triazol-3-YL)piperidine
CID 53192388
1-(3-Fluorobenzoyl)-4-(5-phenyl-4H-1,2,4-triazol-3-YL)piperidine
CID 53192389
1-Benzoyl-4-[5-(4-fluorophenyl)-4H-1,2,4-triazol-3-YL]piperidine
CID 53192470
(3-fluoro-4-methylphenyl)[3-(4-propyl-4H-1,2,4-triazol-3-yl)piperidino]methanone
CID 53192778
[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 53562729

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-methyl-4-[4-(1H-1,2,4-triazol-5-yl)benzoyl]piperazin-2-one?
The IUPAC name of 3-butyl-1-methyl-4-[4-(1H-1,2,4-triazol-5-yl)benzoyl]piperazin-2-one (CID 70745000) is 3-butyl-1-methyl-4-[4-(1H-1,2,4-triazol-5-yl)benzoyl]piperazin-2-one.
What is the SMILES notation for 3-butyl-1-methyl-4-[4-(1H-1,2,4-triazol-5-yl)benzoyl]piperazin-2-one?
The canonical SMILES for 3-butyl-1-methyl-4-[4-(1H-1,2,4-triazol-5-yl)benzoyl]piperazin-2-one is CCCCC1C(=O)N(C)CCN1C(=O)c1ccc(-c2ncn[nH]2)cc1.
What is the InChIKey of 3-butyl-1-methyl-4-[4-(1H-1,2,4-triazol-5-yl)benzoyl]piperazin-2-one?
The InChIKey is JEFUXPJNCPEUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-3-4-5-15-18(25)22(2)10-11-23(15)17(24)14-8-6-13(7-9-14)16-19-12-20-21-16/h6-9,12,15H,3-5,10-11H2,1-2H3,(H,19,20,21).
What are the key properties of 3-butyl-1-methyl-4-[4-(1H-1,2,4-triazol-5-yl)benzoyl]piperazin-2-one?
3-butyl-1-methyl-4-[4-(1H-1,2,4-triazol-5-yl)benzoyl]piperazin-2-one has a molecular weight of 341.41 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-methyl-4-[4-(1H-1,2,4-triazol-5-yl)benzoyl]piperazin-2-one is sourced from PubChem (CID 70745000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).