2-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine

C26H27F3N6O2S — CID 46094424

IUPAC2-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCCCc1ccc(S(=O)(=O)N2CCN(c3nc4nccc(-c5cccc(C(F)(F)F)c5)n4n3)CC2)cc1
InChIInChI=1S/C26H27F3N6O2S/c1-2-3-5-19-8-10-22(11-9-19)38(36,37)34-16-14-33(15-17-34)25-31-24-30-13-12-23(35(24)32-25)20-6-4-7-21(18-20)26(27,28)29/h4,6-13,18H,2-3,5,14-17H2,1H3
InChIKeyDVRFURBEXQQBOT-UHFFFAOYSA-N
MW544.60 g/mol
LogP4.66
Rot. Bonds7

About 2-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine

2-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 46094424) has the molecular formula C26H27F3N6O2S and a molecular weight of 544.60 g/mol. Its IUPAC name is 2-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID46094424
Molecular FormulaC26H27F3N6O2S
Molecular Weight544.60 g/mol
Exact Mass544.19
IUPAC Name2-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCCCc1ccc(S(=O)(=O)N2CCN(c3nc4nccc(-c5cccc(C(F)(F)F)c5)n4n3)CC2)cc1
InChIInChI=1S/C26H27F3N6O2S/c1-2-3-5-19-8-10-22(11-9-19)38(36,37)34-16-14-33(15-17-34)25-31-24-30-13-12-23(35(24)32-25)20-6-4-7-21(18-20)26(27,28)29/h4,6-13,18H,2-3,5,14-17H2,1H3
InChIKeyDVRFURBEXQQBOT-UHFFFAOYSA-N
XLogP4.66
TPSA83.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.60
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-ethylphenyl)sulfonylpiperazin-1-yl]-7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46087746
(2-methylphenyl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092746
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46087716
(2,3,4,5,6-pentafluorophenyl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092841
2-(2-methoxyethoxy)-1-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 46092791
7-(3,4-dichlorophenyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46092965
2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine
CID 46081977
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
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine
CID 46082049
7-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098769

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 46094424) is 2-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine is CCCCc1ccc(S(=O)(=O)N2CCN(c3nc4nccc(-c5cccc(C(F)(F)F)c5)n4n3)CC2)cc1.
What is the InChIKey of 2-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is DVRFURBEXQQBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O2S/c1-2-3-5-19-8-10-22(11-9-19)38(36,37)34-16-14-33(15-17-34)25-31-24-30-13-12-23(35(24)32-25)20-6-4-7-21(18-20)26(27,28)29/h4,6-13,18H,2-3,5,14-17H2,1H3.
What are the key properties of 2-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
2-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 544.60 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 46094424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).