7-(3,5-dimethylphenyl)-3-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one

C22H28N6O2 — CID 46341287

IUPAC7-(3,5-dimethylphenyl)-3-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCCN1CCN(C(=O)CCc2nnc3c(=O)n(-c4cc(C)cc(C)c4)ccn23)CC1
InChIInChI=1S/C22H28N6O2/c1-4-25-7-9-26(10-8-25)20(29)6-5-19-23-24-21-22(30)27(11-12-28(19)21)18-14-16(2)13-17(3)15-18/h11-15H,4-10H2,1-3H3
InChIKeyCXCSORGDRONXHP-UHFFFAOYSA-N
MW408.51 g/mol
LogP1.59
Rot. Bonds5

About 7-(3,5-dimethylphenyl)-3-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one

7-(3,5-dimethylphenyl)-3-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 46341287) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 7-(3,5-dimethylphenyl)-3-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name7-(3,5-dimethylphenyl)-3-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID46341287
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name7-(3,5-dimethylphenyl)-3-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCCN1CCN(C(=O)CCc2nnc3c(=O)n(-c4cc(C)cc(C)c4)ccn23)CC1
InChIInChI=1S/C22H28N6O2/c1-4-25-7-9-26(10-8-25)20(29)6-5-19-23-24-21-22(30)27(11-12-28(19)21)18-14-16(2)13-17(3)15-18/h11-15H,4-10H2,1-3H3
InChIKeyCXCSORGDRONXHP-UHFFFAOYSA-N
XLogP1.59
TPSA75.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-(3,5-dimethylphenyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 46341288
N-[(4-chlorophenyl)methyl]-4-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide
CID 46346157
N-(3-chloro-4-methoxyphenyl)-3-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide
CID 20949087
4-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-[(3-methoxyphenyl)methyl]butanamide
CID 50795999
1-(4-ethylpiperazin-1-yl)-3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propan-1-one
CID 56685067
7-(3,4-dimethylphenyl)-3-propyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 163358400
1-(4,7-diethyl-1,4,7-triazonan-1-yl)-3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propan-1-one
CID 166263244
7-(4-fluorophenyl)-3-propyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 42585058
N-[(4-methoxyphenyl)methyl]-3-[7-(4-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide
CID 20949152
3-[7-(3,4-dimethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-phenylpropanamide
CID 46341308
1-[4-(3,5-dimethylphenyl)piperazin-1-yl]pentan-1-one
CID 113075585
7-(4-bromophenyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 172880503

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dimethylphenyl)-3-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 7-(3,5-dimethylphenyl)-3-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 46341287) is 7-(3,5-dimethylphenyl)-3-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 7-(3,5-dimethylphenyl)-3-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 7-(3,5-dimethylphenyl)-3-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one is CCN1CCN(C(=O)CCc2nnc3c(=O)n(-c4cc(C)cc(C)c4)ccn23)CC1.
What is the InChIKey of 7-(3,5-dimethylphenyl)-3-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is CXCSORGDRONXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-4-25-7-9-26(10-8-25)20(29)6-5-19-23-24-21-22(30)27(11-12-28(19)21)18-14-16(2)13-17(3)15-18/h11-15H,4-10H2,1-3H3.
What are the key properties of 7-(3,5-dimethylphenyl)-3-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
7-(3,5-dimethylphenyl)-3-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 408.51 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-dimethylphenyl)-3-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 46341287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).