3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one

C23H30N6O2S — CID 24550756

About 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one

3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 24550756) has the molecular formula C23H30N6O2S and a molecular weight of 454.60 g/mol. Its IUPAC name is 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
• PubChem CID: 24550756
• Molecular Formula: C23H30N6O2S
• Molecular Weight: 454.60 g/mol
• Exact Mass: 454.22
• IUPAC Name: 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
• SMILES: COc1ccc(CN2CCN(C(=O)CCc3c(C)nc4nc(SC)nn4c3C)CC2)cc1
• InChI: InChI=1S/C23H30N6O2S/c1-16-20(17(2)29-22(24-16)25-23(26-29)32-4)9-10-21(30)28-13-11-27(12-14-28)15-18-5-7-19(31-3)8-6-18/h5-8H,9-15H2,1-4H3
• InChIKey: XAAGWZDKRWMCFM-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 75.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.60
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one?

The IUPAC name of 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one (CID 24550756) is 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one?

The canonical SMILES for 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one is COc1ccc(CN2CCN(C(=O)CCc3c(C)nc4nc(SC)nn4c3C)CC2)cc1.

What is the InChIKey of 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one?

The InChIKey is XAAGWZDKRWMCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2S/c1-16-20(17(2)29-22(24-16)25-23(26-29)32-4)9-10-21(30)28-13-11-27(12-14-28)15-18-5-7-19(31-3)8-6-18/h5-8H,9-15H2,1-4H3.

What are the key properties of 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one?

3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 454.60 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 24550756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).