3-[2-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]-4-methyl-7-methylsulfanyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine

C22H24N8S — CID 66499272

IUPAC3-[2-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]-4-methyl-7-methylsulfanyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
SMILESCSc1nc2nnc(-c3ccnc(N4CCC(Cc5ccccc5)CC4)n3)c(C)n2n1
InChIInChI=1S/C22H24N8S/c1-15-19(26-27-21-25-22(31-2)28-30(15)21)18-8-11-23-20(24-18)29-12-9-17(10-13-29)14-16-6-4-3-5-7-16/h3-8,11,17H,9-10,12-14H2,1-2H3
InChIKeyMRUUFXRFXOJBCF-UHFFFAOYSA-N
MW432.56 g/mol
LogP3.47
Rot. Bonds5

About 3-[2-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]-4-methyl-7-methylsulfanyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine

3-[2-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]-4-methyl-7-methylsulfanyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine (PubChem CID 66499272) has the molecular formula C22H24N8S and a molecular weight of 432.56 g/mol. Its IUPAC name is 3-[2-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]-4-methyl-7-methylsulfanyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine.

Molecular Properties

Compound Name3-[2-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]-4-methyl-7-methylsulfanyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
PubChem CID66499272
Molecular FormulaC22H24N8S
Molecular Weight432.56 g/mol
Exact Mass432.18
IUPAC Name3-[2-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]-4-methyl-7-methylsulfanyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
SMILESCSc1nc2nnc(-c3ccnc(N4CCC(Cc5ccccc5)CC4)n3)c(C)n2n1
InChIInChI=1S/C22H24N8S/c1-15-19(26-27-21-25-22(31-2)28-30(15)21)18-8-11-23-20(24-18)29-12-9-17(10-13-29)14-16-6-4-3-5-7-16/h3-8,11,17H,9-10,12-14H2,1-2H3
InChIKeyMRUUFXRFXOJBCF-UHFFFAOYSA-N
XLogP3.47
TPSA84.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4,7-dimethyl-3-[2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66498881
4,7-dimethyl-3-(2-pyrrolidin-1-ylpyrimidin-4-yl)-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66499235
4-methyl-7-methylsulfanyl-3-(2-propan-2-ylpyrimidin-4-yl)-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66499230
7-(furan-2-yl)-4-methyl-3-[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66499540
2-(4-benzylpiperidin-1-yl)-4-pyrrolidin-1-ylpyrimidine
CID 112883873
3-[2-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66499036
4-(4-benzylpiperidin-1-yl)-2-(4-ethylpiperazin-1-yl)pyrimidine
CID 112888435
[2-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]methanamine
CID 107541545
4-[4-(7-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]morpholine
CID 47000831
4-(4-benzylpiperidin-1-yl)-2-(3-methylpiperidin-1-yl)pyrimidine
CID 112900751
3-[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66499068
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-7-pyridin-4-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66499065

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]-4-methyl-7-methylsulfanyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine?
The IUPAC name of 3-[2-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]-4-methyl-7-methylsulfanyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine (CID 66499272) is 3-[2-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]-4-methyl-7-methylsulfanyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine.
What is the SMILES notation for 3-[2-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]-4-methyl-7-methylsulfanyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine?
The canonical SMILES for 3-[2-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]-4-methyl-7-methylsulfanyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine is CSc1nc2nnc(-c3ccnc(N4CCC(Cc5ccccc5)CC4)n3)c(C)n2n1.
What is the InChIKey of 3-[2-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]-4-methyl-7-methylsulfanyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine?
The InChIKey is MRUUFXRFXOJBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8S/c1-15-19(26-27-21-25-22(31-2)28-30(15)21)18-8-11-23-20(24-18)29-12-9-17(10-13-29)14-16-6-4-3-5-7-16/h3-8,11,17H,9-10,12-14H2,1-2H3.
What are the key properties of 3-[2-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]-4-methyl-7-methylsulfanyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine?
3-[2-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]-4-methyl-7-methylsulfanyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine has a molecular weight of 432.56 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]-4-methyl-7-methylsulfanyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine is sourced from PubChem (CID 66499272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).