4-benzyl-2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-5-methyl-1,2,4-triazol-3-one

C18H25N5O2 — CID 70718408

IUPAC4-benzyl-2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-5-methyl-1,2,4-triazol-3-one
SMILESCCN1CCN(C(=O)Cn2nc(C)n(Cc3ccccc3)c2=O)CC1
InChIInChI=1S/C18H25N5O2/c1-3-20-9-11-21(12-10-20)17(24)14-23-18(25)22(15(2)19-23)13-16-7-5-4-6-8-16/h4-8H,3,9-14H2,1-2H3
InChIKeyMPGQXAKAEDHTKR-UHFFFAOYSA-N
MW343.43 g/mol
LogP0.57
Rot. Bonds5

About 4-benzyl-2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-5-methyl-1,2,4-triazol-3-one

4-benzyl-2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-5-methyl-1,2,4-triazol-3-one (PubChem CID 70718408) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 4-benzyl-2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-benzyl-2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-5-methyl-1,2,4-triazol-3-one
PubChem CID70718408
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name4-benzyl-2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-5-methyl-1,2,4-triazol-3-one
SMILESCCN1CCN(C(=O)Cn2nc(C)n(Cc3ccccc3)c2=O)CC1
InChIInChI=1S/C18H25N5O2/c1-3-20-9-11-21(12-10-20)17(24)14-23-18(25)22(15(2)19-23)13-16-7-5-4-6-8-16/h4-8H,3,9-14H2,1-2H3
InChIKeyMPGQXAKAEDHTKR-UHFFFAOYSA-N
XLogP0.57
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-benzyl-2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-5-methyl-1,2,4-triazol-3-one with MolForge

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Launch Full Analysis

Related Compounds

2-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one
CID 70759488
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 29324302
(2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 29324299
1-(4-benzylpiperazin-1-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone
CID 1082042
3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-6-ethylpyrimidin-4-one
CID 121064280
1-(4-benzylpiperazin-1-yl)-2-(4-chloro-3-methylpyrazol-1-yl)ethanone
CID 19289275
1-(4-benzylpiperazin-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
CID 671632
2-[2-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one
CID 70705389
2-(4-benzylpiperidin-1-yl)-1-(4-ethylpiperazin-1-yl)ethanone
CID 108995596
2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 70770191
2-[2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 121115542
1-benzyl-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one
CID 10693965

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-benzyl-2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-5-methyl-1,2,4-triazol-3-one (CID 70718408) is 4-benzyl-2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-benzyl-2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-benzyl-2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-5-methyl-1,2,4-triazol-3-one is CCN1CCN(C(=O)Cn2nc(C)n(Cc3ccccc3)c2=O)CC1.
What is the InChIKey of 4-benzyl-2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-5-methyl-1,2,4-triazol-3-one?
The InChIKey is MPGQXAKAEDHTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-3-20-9-11-21(12-10-20)17(24)14-23-18(25)22(15(2)19-23)13-16-7-5-4-6-8-16/h4-8H,3,9-14H2,1-2H3.
What are the key properties of 4-benzyl-2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-5-methyl-1,2,4-triazol-3-one?
4-benzyl-2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-5-methyl-1,2,4-triazol-3-one has a molecular weight of 343.43 g/mol, XLogP of 0.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 70718408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).