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

C25H28N6O2S — CID 46098763

IUPAC6-benzyl-7-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(c3c(Cc4ccccc4)c(C)nc4ncnn34)CC2)c1
InChIInChI=1S/C25H28N6O2S/c1-18-9-10-19(2)23(15-18)34(32,33)30-13-11-29(12-14-30)24-22(16-21-7-5-4-6-8-21)20(3)28-25-26-17-27-31(24)25/h4-10,15,17H,11-14,16H2,1-3H3
InChIKeyYZTPLOOWXUOSAD-UHFFFAOYSA-N
MW476.61 g/mol
LogP3.15
Rot. Bonds5

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

6-benzyl-7-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 46098763) has the molecular formula C25H28N6O2S and a molecular weight of 476.61 g/mol. Its IUPAC name is 6-benzyl-7-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-benzyl-7-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID46098763
Molecular FormulaC25H28N6O2S
Molecular Weight476.61 g/mol
Exact Mass476.20
IUPAC Name6-benzyl-7-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(c3c(Cc4ccccc4)c(C)nc4ncnn34)CC2)c1
InChIInChI=1S/C25H28N6O2S/c1-18-9-10-19(2)23(15-18)34(32,33)30-13-11-29(12-14-30)24-22(16-21-7-5-4-6-8-21)20(3)28-25-26-17-27-31(24)25/h4-10,15,17H,11-14,16H2,1-3H3
InChIKeyYZTPLOOWXUOSAD-UHFFFAOYSA-N
XLogP3.15
TPSA83.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-benzyl-7-[4-(2-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098508
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
[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 46098328
2-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]ethanol
CID 6472403
6-benzyl-7-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 92762020
6-benzyl-7-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 92762019
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
[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 46098231
7-[4-(2,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098701
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

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-7-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 6-benzyl-7-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 46098763) is 6-benzyl-7-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-benzyl-7-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-benzyl-7-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1ccc(C)c(S(=O)(=O)N2CCN(c3c(Cc4ccccc4)c(C)nc4ncnn34)CC2)c1.
What is the InChIKey of 6-benzyl-7-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is YZTPLOOWXUOSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2S/c1-18-9-10-19(2)23(15-18)34(32,33)30-13-11-29(12-14-30)24-22(16-21-7-5-4-6-8-21)20(3)28-25-26-17-27-31(24)25/h4-10,15,17H,11-14,16H2,1-3H3.
What are the key properties of 6-benzyl-7-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
6-benzyl-7-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 476.61 g/mol, XLogP of 3.15, 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-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 46098763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).