ethyl 3-[7-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate

C23H30N6O4S — CID 46098751

IUPACethyl 3-[7-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
SMILESCCOC(=O)CCc1c(C)nc2ncnn2c1N1CCN(S(=O)(=O)c2ccc(CC)cc2)CC1
InChIInChI=1S/C23H30N6O4S/c1-4-18-6-8-19(9-7-18)34(31,32)28-14-12-27(13-15-28)22-20(10-11-21(30)33-5-2)17(3)26-23-24-16-25-29(22)23/h6-9,16H,4-5,10-15H2,1-3H3
InChIKeyILGVEJCCTPDOPA-UHFFFAOYSA-N
MW486.60 g/mol
LogP2.00
Rot. Bonds8

About ethyl 3-[7-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate

ethyl 3-[7-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate (PubChem CID 46098751) has the molecular formula C23H30N6O4S and a molecular weight of 486.60 g/mol. Its IUPAC name is ethyl 3-[7-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[7-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
PubChem CID46098751
Molecular FormulaC23H30N6O4S
Molecular Weight486.60 g/mol
Exact Mass486.20
IUPAC Nameethyl 3-[7-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
SMILESCCOC(=O)CCc1c(C)nc2ncnn2c1N1CCN(S(=O)(=O)c2ccc(CC)cc2)CC1
InChIInChI=1S/C23H30N6O4S/c1-4-18-6-8-19(9-7-18)34(31,32)28-14-12-27(13-15-28)22-20(10-11-21(30)33-5-2)17(3)26-23-24-16-25-29(22)23/h6-9,16H,4-5,10-15H2,1-3H3
InChIKeyILGVEJCCTPDOPA-UHFFFAOYSA-N
XLogP2.00
TPSA110.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[7-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 46098408
ethyl 3-[5-methyl-7-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 46098443
ethyl 3-[7-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 46098411
ethyl 3-[7-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 46098394
ethyl 3-[7-[4-[2-[di(propan-2-yl)amino]ethyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 46097471
ethyl 3-[5-methyl-7-[4-(4-phenoxybutanoyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 46098257
ethyl 3-[7-[4-[(2-chlorophenyl)methylcarbamoyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 42691644
ethyl 2-[7-(4-ethylpiperazin-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
CID 46096747
ethyl 4-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-4-oxobutanoate
CID 46098232
6-benzyl-5-methyl-7-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098790
ethyl 2-[7-[4-(4-acetylphenyl)piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
CID 46094491
ethyl 2-[5-methyl-7-(4-morpholin-4-ylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
CID 46097487

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[7-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
The IUPAC name of ethyl 3-[7-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate (CID 46098751) is ethyl 3-[7-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate.
What is the SMILES notation for ethyl 3-[7-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
The canonical SMILES for ethyl 3-[7-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate is CCOC(=O)CCc1c(C)nc2ncnn2c1N1CCN(S(=O)(=O)c2ccc(CC)cc2)CC1.
What is the InChIKey of ethyl 3-[7-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
The InChIKey is ILGVEJCCTPDOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O4S/c1-4-18-6-8-19(9-7-18)34(31,32)28-14-12-27(13-15-28)22-20(10-11-21(30)33-5-2)17(3)26-23-24-16-25-29(22)23/h6-9,16H,4-5,10-15H2,1-3H3.
What are the key properties of ethyl 3-[7-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
ethyl 3-[7-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate has a molecular weight of 486.60 g/mol, XLogP of 2.00, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[7-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate is sourced from PubChem (CID 46098751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).