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

C21H17Cl2FN6O2S — CID 46092965

IUPAC7-(3,4-dichlorophenyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESO=S(=O)(c1cccc(F)c1)N1CCN(c2nc3nccc(-c4ccc(Cl)c(Cl)c4)n3n2)CC1
InChIInChI=1S/C21H17Cl2FN6O2S/c22-17-5-4-14(12-18(17)23)19-6-7-25-20-26-21(27-30(19)20)28-8-10-29(11-9-28)33(31,32)16-3-1-2-15(24)13-16/h1-7,12-13H,8-11H2
InChIKeyURCKSHFRNBFPFC-UHFFFAOYSA-N
MW507.38 g/mol
LogP3.75
Rot. Bonds4

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

7-(3,4-dichlorophenyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 46092965) has the molecular formula C21H17Cl2FN6O2S and a molecular weight of 507.38 g/mol. Its IUPAC name is 7-(3,4-dichlorophenyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(3,4-dichlorophenyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID46092965
Molecular FormulaC21H17Cl2FN6O2S
Molecular Weight507.38 g/mol
Exact Mass506.05
IUPAC Name7-(3,4-dichlorophenyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESO=S(=O)(c1cccc(F)c1)N1CCN(c2nc3nccc(-c4ccc(Cl)c(Cl)c4)n3n2)CC1
InChIInChI=1S/C21H17Cl2FN6O2S/c22-17-5-4-14(12-18(17)23)19-6-7-25-20-26-21(27-30(19)20)28-8-10-29(11-9-28)33(31,32)16-3-1-2-15(24)13-16/h1-7,12-13H,8-11H2
InChIKeyURCKSHFRNBFPFC-UHFFFAOYSA-N
XLogP3.75
TPSA83.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.38
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46087716
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
1-[4-(4-chlorophenyl)-2-pyridinyl]-4-(3-fluorophenyl)sulfonylpiperazine
CID 171059988
1-(3,4-dichlorophenyl)sulfonyl-4-(3-fluorophenyl)sulfonylpiperazine
CID 55352199
2-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46094424
7-(2,5-dichlorophenyl)-2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46087722
[4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 46092801
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
1-(3,4-dichlorophenyl)sulfonyl-4-(3-fluorophenyl)piperazine
CID 113079298
(2,6-difluorophenyl)-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092733
7-(4-cyclohexylphenyl)-2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46087721

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dichlorophenyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(3,4-dichlorophenyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 46092965) is 7-(3,4-dichlorophenyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(3,4-dichlorophenyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(3,4-dichlorophenyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is O=S(=O)(c1cccc(F)c1)N1CCN(c2nc3nccc(-c4ccc(Cl)c(Cl)c4)n3n2)CC1.
What is the InChIKey of 7-(3,4-dichlorophenyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is URCKSHFRNBFPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2FN6O2S/c22-17-5-4-14(12-18(17)23)19-6-7-25-20-26-21(27-30(19)20)28-8-10-29(11-9-28)33(31,32)16-3-1-2-15(24)13-16/h1-7,12-13H,8-11H2.
What are the key properties of 7-(3,4-dichlorophenyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
7-(3,4-dichlorophenyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 507.38 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dichlorophenyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 46092965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).