6-phenyl-7-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

C22H19F3N6O3S — CID 46098419

IUPAC6-phenyl-7-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(c2c(-c3ccccc3)cnc3ncnn23)CC1
InChIInChI=1S/C22H19F3N6O3S/c23-22(24,25)34-17-6-8-18(9-7-17)35(32,33)30-12-10-29(11-13-30)20-19(16-4-2-1-3-5-16)14-26-21-27-15-28-31(20)21/h1-9,14-15H,10-13H2
InChIKeyJRAVEMWILFADJP-UHFFFAOYSA-N
MW504.49 g/mol
LogP3.20
Rot. Bonds5

About 6-phenyl-7-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

6-phenyl-7-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 46098419) has the molecular formula C22H19F3N6O3S and a molecular weight of 504.49 g/mol. Its IUPAC name is 6-phenyl-7-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-phenyl-7-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID46098419
Molecular FormulaC22H19F3N6O3S
Molecular Weight504.49 g/mol
Exact Mass504.12
IUPAC Name6-phenyl-7-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(c2c(-c3ccccc3)cnc3ncnn23)CC1
InChIInChI=1S/C22H19F3N6O3S/c23-22(24,25)34-17-6-8-18(9-7-17)35(32,33)30-12-10-29(11-13-30)20-19(16-4-2-1-3-5-16)14-26-21-27-15-28-31(20)21/h1-9,14-15H,10-13H2
InChIKeyJRAVEMWILFADJP-UHFFFAOYSA-N
XLogP3.20
TPSA92.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.49
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098769
7-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098728
7-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098773
[4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 46098289
2-[4-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]sulfonylbenzonitrile
CID 24720159
4-pyrazol-1-yl-6-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 121072473
7-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098616
(4-fluorophenyl)-[4-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 24720138
7-[4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098701
2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine
CID 141192903
(4-ethylphenyl)-[4-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 92772755
4-(2-methylimidazol-1-yl)-6-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 121074092

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-7-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 6-phenyl-7-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 46098419) is 6-phenyl-7-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-phenyl-7-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-phenyl-7-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(c2c(-c3ccccc3)cnc3ncnn23)CC1.
What is the InChIKey of 6-phenyl-7-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is JRAVEMWILFADJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O3S/c23-22(24,25)34-17-6-8-18(9-7-17)35(32,33)30-12-10-29(11-13-30)20-19(16-4-2-1-3-5-16)14-26-21-27-15-28-31(20)21/h1-9,14-15H,10-13H2.
What are the key properties of 6-phenyl-7-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
6-phenyl-7-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 504.49 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-7-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 46098419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).