2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C24H26N6O2S — CID 46087746

IUPAC2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCc1ccc(S(=O)(=O)N2CCN(c3nc4nccc(-c5cccc(C)c5)n4n3)CC2)cc1
InChIInChI=1S/C24H26N6O2S/c1-3-19-7-9-21(10-8-19)33(31,32)29-15-13-28(14-16-29)24-26-23-25-12-11-22(30(23)27-24)20-6-4-5-18(2)17-20/h4-12,17H,3,13-16H2,1-2H3
InChIKeySNRBRCQPKWWATM-UHFFFAOYSA-N
MW462.58 g/mol
LogP3.17
Rot. Bonds5

About 2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 46087746) has the molecular formula C24H26N6O2S and a molecular weight of 462.58 g/mol. Its IUPAC name is 2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID46087746
Molecular FormulaC24H26N6O2S
Molecular Weight462.58 g/mol
Exact Mass462.18
IUPAC Name2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCc1ccc(S(=O)(=O)N2CCN(c3nc4nccc(-c5cccc(C)c5)n4n3)CC2)cc1
InChIInChI=1S/C24H26N6O2S/c1-3-19-7-9-21(10-8-19)33(31,32)29-15-13-28(14-16-29)24-26-23-25-12-11-22(30(23)27-24)20-6-4-5-18(2)17-20/h4-12,17H,3,13-16H2,1-2H3
InChIKeySNRBRCQPKWWATM-UHFFFAOYSA-N
XLogP3.17
TPSA83.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46094424
7-[3-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46087745
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46087716
7-(3,4-dichlorophenyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46092965
(2,6-difluorophenyl)-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092733
7-(2,5-dichlorophenyl)-2-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46092948
[2-fluoro-4-(trifluoromethyl)phenyl]-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092739
1-(4-ethylphenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazine
CID 4994124
7-(2,5-dichlorophenyl)-2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46087722
2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-(4-methylpiperazin-1-yl)pyrimidine
CID 44826825
1-(4-ethylphenyl)-4-(4-ethylphenyl)sulfonylpiperazine
CID 113075945
1-(3,4-dimethylphenyl)-4-(4-ethylphenyl)sulfonylpiperazine
CID 2198495

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 46087746) is 2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is CCc1ccc(S(=O)(=O)N2CCN(c3nc4nccc(-c5cccc(C)c5)n4n3)CC2)cc1.
What is the InChIKey of 2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is SNRBRCQPKWWATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2S/c1-3-19-7-9-21(10-8-19)33(31,32)29-15-13-28(14-16-29)24-26-23-25-12-11-22(30(23)27-24)20-6-4-5-18(2)17-20/h4-12,17H,3,13-16H2,1-2H3.
What are the key properties of 2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 462.58 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 46087746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).