6-benzyl-7-[4-(2-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

C23H22ClFN6O2S — CID 46098508

IUPAC6-benzyl-7-[4-(2-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1nc2ncnn2c(N2CCN(S(=O)(=O)c3ccc(F)cc3Cl)CC2)c1Cc1ccccc1
InChIInChI=1S/C23H22ClFN6O2S/c1-16-19(13-17-5-3-2-4-6-17)22(31-23(28-16)26-15-27-31)29-9-11-30(12-10-29)34(32,33)21-8-7-18(25)14-20(21)24/h2-8,14-15H,9-13H2,1H3
InChIKeyIJXPDCSBMOJRHV-UHFFFAOYSA-N
MW500.99 g/mol
LogP3.33
Rot. Bonds5

About 6-benzyl-7-[4-(2-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

6-benzyl-7-[4-(2-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 46098508) has the molecular formula C23H22ClFN6O2S and a molecular weight of 500.99 g/mol. Its IUPAC name is 6-benzyl-7-[4-(2-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-benzyl-7-[4-(2-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID46098508
Molecular FormulaC23H22ClFN6O2S
Molecular Weight500.99 g/mol
Exact Mass500.12
IUPAC Name6-benzyl-7-[4-(2-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1nc2ncnn2c(N2CCN(S(=O)(=O)c3ccc(F)cc3Cl)CC2)c1Cc1ccccc1
InChIInChI=1S/C23H22ClFN6O2S/c1-16-19(13-17-5-3-2-4-6-17)22(31-23(28-16)26-15-27-31)29-9-11-30(12-10-29)34(32,33)21-8-7-18(25)14-20(21)24/h2-8,14-15H,9-13H2,1H3
InChIKeyIJXPDCSBMOJRHV-UHFFFAOYSA-N
XLogP3.33
TPSA83.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.99
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-benzyl-7-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098763
6-benzyl-5-methyl-7-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098790
N-[5-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide
CID 46098796
6-benzyl-7-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 92762019
6-benzyl-7-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 92762020
2-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]ethanol
CID 6472403
[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 46098328
1-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-3-methylbut-2-en-1-one
CID 46098334
ethyl 4-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-4-oxobutanoate
CID 46098232
[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 3574687
ethyl 3-[7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 46098408
ethyl 3-[7-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 46098411

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-7-[4-(2-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 6-benzyl-7-[4-(2-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 46098508) is 6-benzyl-7-[4-(2-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-benzyl-7-[4-(2-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-benzyl-7-[4-(2-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1nc2ncnn2c(N2CCN(S(=O)(=O)c3ccc(F)cc3Cl)CC2)c1Cc1ccccc1.
What is the InChIKey of 6-benzyl-7-[4-(2-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is IJXPDCSBMOJRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6O2S/c1-16-19(13-17-5-3-2-4-6-17)22(31-23(28-16)26-15-27-31)29-9-11-30(12-10-29)34(32,33)21-8-7-18(25)14-20(21)24/h2-8,14-15H,9-13H2,1H3.
What are the key properties of 6-benzyl-7-[4-(2-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
6-benzyl-7-[4-(2-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 500.99 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-7-[4-(2-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 46098508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).