2-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one

C18H29N5O4 — CID 129007225

IUPAC2-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one
SMILESCCn1c([C@H]2OCC[C@H]2C)nn(C(C)C(=O)N2CCN(C(C)=O)CC2)c1=O
InChIInChI=1S/C18H29N5O4/c1-5-22-16(15-12(2)6-11-27-15)19-23(18(22)26)13(3)17(25)21-9-7-20(8-10-21)14(4)24/h12-13,15H,5-11H2,1-4H3/t12-,13?,15+/m1/s1
InChIKeyUFDNSRJFYRJJQT-JHIQODARSA-N
MW379.46 g/mol
LogP0.41
Rot. Bonds4

About 2-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one

2-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one (PubChem CID 129007225) has the molecular formula C18H29N5O4 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one
PubChem CID129007225
Molecular FormulaC18H29N5O4
Molecular Weight379.46 g/mol
Exact Mass379.22
IUPAC Name2-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one
SMILESCCn1c([C@H]2OCC[C@H]2C)nn(C(C)C(=O)N2CCN(C(C)=O)CC2)c1=O
InChIInChI=1S/C18H29N5O4/c1-5-22-16(15-12(2)6-11-27-15)19-23(18(22)26)13(3)17(25)21-9-7-20(8-10-21)14(4)24/h12-13,15H,5-11H2,1-4H3/t12-,13?,15+/m1/s1
InChIKeyUFDNSRJFYRJJQT-JHIQODARSA-N
XLogP0.41
TPSA89.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one with MolForge

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Launch Full Analysis

Related Compounds

4-ethyl-2-(3-hydroxypropyl)-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one
CID 129002523
2-[4-ethyl-3-[(2S,3R)-3-methyloxolan-2-yl]-5-oxo-1,2,4-triazol-1-yl]-N-(3,4,5-trimethylthiophen-2-yl)acetamide
CID 128995944
4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]-1,2,4-triazol-3-one
CID 129001416
4-ethyl-2-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one
CID 128996364
1-(4-acetylpiperazin-1-yl)-2-(3,5-dicyclopropyl-1,2,4-triazol-1-yl)propan-1-one
CID 126773598
4-ethyl-2-[[2-[(1S)-1-methoxyethyl]-1,3-thiazol-4-yl]methyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one
CID 129336229
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one
CID 129007192
2-[4-ethyl-3-[(2S,3R)-3-methyloxolan-2-yl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-(3-fluorophenoxy)ethyl]acetamide
CID 129003617
2-[(2-cyclopentyl-1,3-thiazol-4-yl)methyl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one
CID 154753535
2-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-6-(furan-2-yl)pyridazin-3-one
CID 121076220
2-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-5-[(2S,3R)-3-methyloxolan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-one
CID 129342034
4-ethyl-3-[[1-[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 95121451

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one (CID 129007225) is 2-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one is CCn1c([C@H]2OCC[C@H]2C)nn(C(C)C(=O)N2CCN(C(C)=O)CC2)c1=O.
What is the InChIKey of 2-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one?
The InChIKey is UFDNSRJFYRJJQT-JHIQODARSA-N. The full InChI is InChI=1S/C18H29N5O4/c1-5-22-16(15-12(2)6-11-27-15)19-23(18(22)26)13(3)17(25)21-9-7-20(8-10-21)14(4)24/h12-13,15H,5-11H2,1-4H3/t12-,13?,15+/m1/s1.
What are the key properties of 2-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one?
2-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one has a molecular weight of 379.46 g/mol, XLogP of 0.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 129007225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).