3-methyl-1-(2-methylpropyl)-5-(1H-1,2,4-triazol-5-ylsulfanyl)-6-[2-(trifluoromethyl)benzoyl]thieno[2,3-d]pyrimidine-2,4-dione;hydrofluoride

C21H19F4N5O3S2 — CID 159936867

About 3-methyl-1-(2-methylpropyl)-5-(1H-1,2,4-triazol-5-ylsulfanyl)-6-[2-(trifluoromethyl)benzoyl]thieno[2,3-d]pyrimidine-2,4-dione;hydrofluoride

3-methyl-1-(2-methylpropyl)-5-(1H-1,2,4-triazol-5-ylsulfanyl)-6-[2-(trifluoromethyl)benzoyl]thieno[2,3-d]pyrimidine-2,4-dione;hydrofluoride (PubChem CID 159936867) has the molecular formula C21H19F4N5O3S2 and a molecular weight of 529.54 g/mol. Its IUPAC name is 3-methyl-1-(2-methylpropyl)-5-(1H-1,2,4-triazol-5-ylsulfanyl)-6-[2-(trifluoromethyl)benzoyl]thieno[2,3-d]pyrimidine-2,4-dione;hydrofluoride.

Molecular Properties

• Compound Name: 3-methyl-1-(2-methylpropyl)-5-(1H-1,2,4-triazol-5-ylsulfanyl)-6-[2-(trifluoromethyl)benzoyl]thieno[2,3-d]pyrimidine-2,4-dione;hydrofluoride
• PubChem CID: 159936867
• Molecular Formula: C21H19F4N5O3S2
• Molecular Weight: 529.54 g/mol
• Exact Mass: 529.09
• IUPAC Name: 3-methyl-1-(2-methylpropyl)-5-(1H-1,2,4-triazol-5-ylsulfanyl)-6-[2-(trifluoromethyl)benzoyl]thieno[2,3-d]pyrimidine-2,4-dione;hydrofluoride
• SMILES: CC(C)Cn1c(=O)n(C)c(=O)c2c(Sc3ncn[nH]3)c(C(=O)c3ccccc3C(F)(F)F)sc21.F
• InChI: InChI=1S/C21H18F3N5O3S2.FH/c1-10(2)8-29-18-13(17(31)28(3)20(29)32)15(34-19-25-9-26-27-19)16(33-18)14(30)11-6-4-5-7-12(11)21(22,23)24;/h4-7,9-10H,8H2,1-3H3,(H,25,26,27);1H
• InChIKey: OAJAECZDKPEYEL-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 102.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.54
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methylpropyl)-5-(1H-1,2,4-triazol-5-ylsulfanyl)-6-[2-(trifluoromethyl)benzoyl]thieno[2,3-d]pyrimidine-2,4-dione;hydrofluoride?

The IUPAC name of 3-methyl-1-(2-methylpropyl)-5-(1H-1,2,4-triazol-5-ylsulfanyl)-6-[2-(trifluoromethyl)benzoyl]thieno[2,3-d]pyrimidine-2,4-dione;hydrofluoride (CID 159936867) is 3-methyl-1-(2-methylpropyl)-5-(1H-1,2,4-triazol-5-ylsulfanyl)-6-[2-(trifluoromethyl)benzoyl]thieno[2,3-d]pyrimidine-2,4-dione;hydrofluoride.

What is the SMILES notation for 3-methyl-1-(2-methylpropyl)-5-(1H-1,2,4-triazol-5-ylsulfanyl)-6-[2-(trifluoromethyl)benzoyl]thieno[2,3-d]pyrimidine-2,4-dione;hydrofluoride?

The canonical SMILES for 3-methyl-1-(2-methylpropyl)-5-(1H-1,2,4-triazol-5-ylsulfanyl)-6-[2-(trifluoromethyl)benzoyl]thieno[2,3-d]pyrimidine-2,4-dione;hydrofluoride is CC(C)Cn1c(=O)n(C)c(=O)c2c(Sc3ncn[nH]3)c(C(=O)c3ccccc3C(F)(F)F)sc21.F.

What is the InChIKey of 3-methyl-1-(2-methylpropyl)-5-(1H-1,2,4-triazol-5-ylsulfanyl)-6-[2-(trifluoromethyl)benzoyl]thieno[2,3-d]pyrimidine-2,4-dione;hydrofluoride?

The InChIKey is OAJAECZDKPEYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O3S2.FH/c1-10(2)8-29-18-13(17(31)28(3)20(29)32)15(34-19-25-9-26-27-19)16(33-18)14(30)11-6-4-5-7-12(11)21(22,23)24;/h4-7,9-10H,8H2,1-3H3,(H,25,26,27);1H.

What are the key properties of 3-methyl-1-(2-methylpropyl)-5-(1H-1,2,4-triazol-5-ylsulfanyl)-6-[2-(trifluoromethyl)benzoyl]thieno[2,3-d]pyrimidine-2,4-dione;hydrofluoride?

3-methyl-1-(2-methylpropyl)-5-(1H-1,2,4-triazol-5-ylsulfanyl)-6-[2-(trifluoromethyl)benzoyl]thieno[2,3-d]pyrimidine-2,4-dione;hydrofluoride has a molecular weight of 529.54 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-(2-methylpropyl)-5-(1H-1,2,4-triazol-5-ylsulfanyl)-6-[2-(trifluoromethyl)benzoyl]thieno[2,3-d]pyrimidine-2,4-dione;hydrofluoride is sourced from PubChem (CID 159936867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).