5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-one

C24H32N6O3 — CID 121069978

IUPAC5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-one
SMILESCn1c(C2CCN(C(=O)C3CC3)CC2)nn(CC(=O)N2CCN(c3ccccc3)CC2)c1=O
InChIInChI=1S/C24H32N6O3/c1-26-22(18-9-11-29(12-10-18)23(32)19-7-8-19)25-30(24(26)33)17-21(31)28-15-13-27(14-16-28)20-5-3-2-4-6-20/h2-6,18-19H,7-17H2,1H3
InChIKeyMFVFFOJEXPDSPV-UHFFFAOYSA-N
MW452.56 g/mol
LogP1.05
Rot. Bonds5

About 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-one

5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-one (PubChem CID 121069978) has the molecular formula C24H32N6O3 and a molecular weight of 452.56 g/mol. Its IUPAC name is 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-one
PubChem CID121069978
Molecular FormulaC24H32N6O3
Molecular Weight452.56 g/mol
Exact Mass452.25
IUPAC Name5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-one
SMILESCn1c(C2CCN(C(=O)C3CC3)CC2)nn(CC(=O)N2CCN(c3ccccc3)CC2)c1=O
InChIInChI=1S/C24H32N6O3/c1-26-22(18-9-11-29(12-10-18)23(32)19-7-8-19)25-30(24(26)33)17-21(31)28-15-13-27(14-16-28)20-5-3-2-4-6-20/h2-6,18-19H,7-17H2,1H3
InChIKeyMFVFFOJEXPDSPV-UHFFFAOYSA-N
XLogP1.05
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-one with MolForge

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Related Compounds

N-(3-chlorophenyl)-2-[3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]acetamide
CID 121070024
N-cyclohexyl-2-[3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]acetamide
CID 121070045
2-[3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(4-nitrophenyl)acetamide
CID 121070037
6-methyl-2-[2-oxo-2-[3-(4-phenylpiperazine-1-carbonyl)azetidin-1-yl]ethyl]pyridazin-3-one
CID 92634038
2-phenyl-1-[4-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
CID 1331173
ethane;(1-methylpiperidin-4-yl)-(4-phenylpiperazin-1-yl)methanone
CID 171069680
oxan-4-yl-(4-phenylpiperazin-1-yl)methanone
CID 78802039
methyl 4-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 110754124
2-(2-morpholin-4-yl-2-oxoethyl)-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one
CID 56723253
4-cyclopropyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-pyridin-3-yl-1,2,4-triazol-3-one
CID 121116894
[1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 124814185
3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]-1-phenylimidazolidine-2,4-dione
CID 136577810

Frequently Asked Questions

What is the IUPAC name of 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-one (CID 121069978) is 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-one is Cn1c(C2CCN(C(=O)C3CC3)CC2)nn(CC(=O)N2CCN(c3ccccc3)CC2)c1=O.
What is the InChIKey of 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-one?
The InChIKey is MFVFFOJEXPDSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O3/c1-26-22(18-9-11-29(12-10-18)23(32)19-7-8-19)25-30(24(26)33)17-21(31)28-15-13-27(14-16-28)20-5-3-2-4-6-20/h2-6,18-19H,7-17H2,1H3.
What are the key properties of 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-one?
5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-one has a molecular weight of 452.56 g/mol, XLogP of 1.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 121069978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).