3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide

C18H20F3N5OS — CID 18115455

About 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide

3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide (PubChem CID 18115455) has the molecular formula C18H20F3N5OS and a molecular weight of 411.45 g/mol. Its IUPAC name is 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide.

Molecular Properties

• Compound Name: 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide
• PubChem CID: 18115455
• Molecular Formula: C18H20F3N5OS
• Molecular Weight: 411.45 g/mol
• Exact Mass: 411.13
• IUPAC Name: 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide
• SMILES: Cc1ccsc1CN(C)C(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C
• InChI: InChI=1S/C18H20F3N5OS/c1-10-7-8-28-14(10)9-25(4)15(27)6-5-13-11(2)22-17-23-16(18(19,20)21)24-26(17)12(13)3/h7-8H,5-6,9H2,1-4H3
• InChIKey: MSSQPEBWJCDTGO-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 63.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.45
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide?

The IUPAC name of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide (CID 18115455) is 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide.

What is the SMILES notation for 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide?

The canonical SMILES for 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide is Cc1ccsc1CN(C)C(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C.

What is the InChIKey of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide?

The InChIKey is MSSQPEBWJCDTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5OS/c1-10-7-8-28-14(10)9-25(4)15(27)6-5-13-11(2)22-17-23-16(18(19,20)21)24-26(17)12(13)3/h7-8H,5-6,9H2,1-4H3.

What are the key properties of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide?

3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide has a molecular weight of 411.45 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide is sourced from PubChem (CID 18115455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).