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

C21H20F3N5O2S2 — CID 10228490

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

3-methyl-1-(2-methylpropyl)-5-(1H-1,2,4-triazol-5-ylsulfanyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 10228490) has the molecular formula C21H20F3N5O2S2 and a molecular weight of 495.55 g/mol. Its IUPAC name is 3-methyl-1-(2-methylpropyl)-5-(1H-1,2,4-triazol-5-ylsulfanyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-methyl-1-(2-methylpropyl)-5-(1H-1,2,4-triazol-5-ylsulfanyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 10228490
• Molecular Formula: C21H20F3N5O2S2
• Molecular Weight: 495.55 g/mol
• Exact Mass: 495.10
• IUPAC Name: 3-methyl-1-(2-methylpropyl)-5-(1H-1,2,4-triazol-5-ylsulfanyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: CC(C)Cn1c(=O)n(C)c(=O)c2c(Sc3ncn[nH]3)c(Cc3ccccc3C(F)(F)F)sc21
• InChI: InChI=1S/C21H20F3N5O2S2/c1-11(2)9-29-18-15(17(30)28(3)20(29)31)16(33-19-25-10-26-27-19)14(32-18)8-12-6-4-5-7-13(12)21(22,23)24/h4-7,10-11H,8-9H2,1-3H3,(H,25,26,27)
• InChIKey: YHAZGMDKEMKBDC-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 85.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.55
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 3-methyl-1-(2-methylpropyl)-5-(1H-1,2,4-triazol-5-ylsulfanyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione (CID 10228490) is 3-methyl-1-(2-methylpropyl)-5-(1H-1,2,4-triazol-5-ylsulfanyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione.

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

The canonical SMILES for 3-methyl-1-(2-methylpropyl)-5-(1H-1,2,4-triazol-5-ylsulfanyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione is CC(C)Cn1c(=O)n(C)c(=O)c2c(Sc3ncn[nH]3)c(Cc3ccccc3C(F)(F)F)sc21.

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

The InChIKey is YHAZGMDKEMKBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2S2/c1-11(2)9-29-18-15(17(30)28(3)20(29)31)16(33-19-25-10-26-27-19)14(32-18)8-12-6-4-5-7-13(12)21(22,23)24/h4-7,10-11H,8-9H2,1-3H3,(H,25,26,27).

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

3-methyl-1-(2-methylpropyl)-5-(1H-1,2,4-triazol-5-ylsulfanyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 495.55 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 10228490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).