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

C22H20Cl2N6O2S — CID 46087722

IUPAC7-(2,5-dichlorophenyl)-2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccccc1S(=O)(=O)N1CCN(c2nc3nccc(-c4cc(Cl)ccc4Cl)n3n2)CC1
InChIInChI=1S/C22H20Cl2N6O2S/c1-15-4-2-3-5-20(15)33(31,32)29-12-10-28(11-13-29)22-26-21-25-9-8-19(30(21)27-22)17-14-16(23)6-7-18(17)24/h2-9,14H,10-13H2,1H3
InChIKeyDVVKYKVUOJBZGK-UHFFFAOYSA-N
MW503.42 g/mol
LogP3.92
Rot. Bonds4

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

7-(2,5-dichlorophenyl)-2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 46087722) has the molecular formula C22H20Cl2N6O2S and a molecular weight of 503.42 g/mol. Its IUPAC name is 7-(2,5-dichlorophenyl)-2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(2,5-dichlorophenyl)-2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID46087722
Molecular FormulaC22H20Cl2N6O2S
Molecular Weight503.42 g/mol
Exact Mass502.07
IUPAC Name7-(2,5-dichlorophenyl)-2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccccc1S(=O)(=O)N1CCN(c2nc3nccc(-c4cc(Cl)ccc4Cl)n3n2)CC1
InChIInChI=1S/C22H20Cl2N6O2S/c1-15-4-2-3-5-20(15)33(31,32)29-12-10-28(11-13-29)22-26-21-25-9-8-19(30(21)27-22)17-14-16(23)6-7-18(17)24/h2-9,14H,10-13H2,1H3
InChIKeyDVVKYKVUOJBZGK-UHFFFAOYSA-N
XLogP3.92
TPSA83.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.42
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46087716
[4-[7-(2,5-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 46092914
7-(3,4-dichlorophenyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46092965
2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46087746
1-(2-methylphenyl)sulfonylaziridine
CID 22214975
7-[3-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46087745
1-(2-chlorophenyl)sulfonyl-4-(3-methyl-2-pyridinyl)piperazine
CID 68555914
7-(4-cyclohexylphenyl)-2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46087721
4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine
CID 121072422
2-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46094424
3-[4-(5-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine
CID 122334482

Frequently Asked Questions

What is the IUPAC name of 7-(2,5-dichlorophenyl)-2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(2,5-dichlorophenyl)-2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 46087722) is 7-(2,5-dichlorophenyl)-2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(2,5-dichlorophenyl)-2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(2,5-dichlorophenyl)-2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1ccccc1S(=O)(=O)N1CCN(c2nc3nccc(-c4cc(Cl)ccc4Cl)n3n2)CC1.
What is the InChIKey of 7-(2,5-dichlorophenyl)-2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is DVVKYKVUOJBZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N6O2S/c1-15-4-2-3-5-20(15)33(31,32)29-12-10-28(11-13-29)22-26-21-25-9-8-19(30(21)27-22)17-14-16(23)6-7-18(17)24/h2-9,14H,10-13H2,1H3.
What are the key properties of 7-(2,5-dichlorophenyl)-2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
7-(2,5-dichlorophenyl)-2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 503.42 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,5-dichlorophenyl)-2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 46087722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).