4-cyclopropyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-pyridin-3-yl-1,2,4-triazol-3-one

C22H24N6O2 — CID 121116894

IUPAC4-cyclopropyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-pyridin-3-yl-1,2,4-triazol-3-one
SMILESO=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H24N6O2/c29-20(26-13-11-25(12-14-26)18-6-2-1-3-7-18)16-27-22(30)28(19-8-9-19)21(24-27)17-5-4-10-23-15-17/h1-7,10,15,19H,8-9,11-14,16H2
InChIKeyYVAHJUDBQDVBDW-UHFFFAOYSA-N
MW404.47 g/mol
LogP1.79
Rot. Bonds5

About 4-cyclopropyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-pyridin-3-yl-1,2,4-triazol-3-one

4-cyclopropyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-pyridin-3-yl-1,2,4-triazol-3-one (PubChem CID 121116894) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 4-cyclopropyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-pyridin-3-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopropyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-pyridin-3-yl-1,2,4-triazol-3-one
PubChem CID121116894
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name4-cyclopropyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-pyridin-3-yl-1,2,4-triazol-3-one
SMILESO=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H24N6O2/c29-20(26-13-11-25(12-14-26)18-6-2-1-3-7-18)16-27-22(30)28(19-8-9-19)21(24-27)17-5-4-10-23-15-17/h1-7,10,15,19H,8-9,11-14,16H2
InChIKeyYVAHJUDBQDVBDW-UHFFFAOYSA-N
XLogP1.79
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

4-cyclopropyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-one
CID 121116899
N-benzyl-2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)acetamide
CID 121116890
2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)-N,N-di(propan-2-yl)acetamide
CID 121116842
2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)-N-(3-methylphenyl)acetamide
CID 121116795
2-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-pyridin-3-ylpyridazin-3-one
CID 121052540
ethyl 2-[[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)acetyl]amino]benzoate
CID 121116875
N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-2-methylbenzamide
CID 121116419
2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 41102694
4-cyclopropyl-2-(oxolan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-one
CID 121116803
N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]furan-2-carboxamide
CID 121116503
1-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-(naphthalen-1-ylmethyl)urea
CID 121116600
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

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-pyridin-3-yl-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopropyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-pyridin-3-yl-1,2,4-triazol-3-one (CID 121116894) is 4-cyclopropyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-pyridin-3-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopropyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-pyridin-3-yl-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopropyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-pyridin-3-yl-1,2,4-triazol-3-one is O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 4-cyclopropyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-pyridin-3-yl-1,2,4-triazol-3-one?
The InChIKey is YVAHJUDBQDVBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c29-20(26-13-11-25(12-14-26)18-6-2-1-3-7-18)16-27-22(30)28(19-8-9-19)21(24-27)17-5-4-10-23-15-17/h1-7,10,15,19H,8-9,11-14,16H2.
What are the key properties of 4-cyclopropyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-pyridin-3-yl-1,2,4-triazol-3-one?
4-cyclopropyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-pyridin-3-yl-1,2,4-triazol-3-one has a molecular weight of 404.47 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-pyridin-3-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 121116894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).