5-[5-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)-1,3-thiazol-2-amine

C15H13F3N10OS2 — CID 127034399

About 5-[5-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)-1,3-thiazol-2-amine

5-[5-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)-1,3-thiazol-2-amine (PubChem CID 127034399) has the molecular formula C15H13F3N10OS2 and a molecular weight of 470.47 g/mol. Its IUPAC name is 5-[5-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 5-[5-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)-1,3-thiazol-2-amine
• PubChem CID: 127034399
• Molecular Formula: C15H13F3N10OS2
• Molecular Weight: 470.47 g/mol
• Exact Mass: 470.07
• IUPAC Name: 5-[5-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)-1,3-thiazol-2-amine
• SMILES: Cc1ncc(Cn2cc(CSc3nnc(-c4sc(N)nc4C(F)(F)F)o3)nn2)c(N)n1
• InChI: InChI=1S/C15H13F3N10OS2/c1-6-21-2-7(11(19)22-6)3-28-4-8(24-27-28)5-30-14-26-25-12(29-14)9-10(15(16,17)18)23-13(20)31-9/h2,4H,3,5H2,1H3,(H2,20,23)(H2,19,21,22)
• InChIKey: MVCWMEAZONNALY-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 160.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.47
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?

The IUPAC name of 5-[5-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)-1,3-thiazol-2-amine (CID 127034399) is 5-[5-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)-1,3-thiazol-2-amine.

What is the SMILES notation for 5-[5-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?

The canonical SMILES for 5-[5-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)-1,3-thiazol-2-amine is Cc1ncc(Cn2cc(CSc3nnc(-c4sc(N)nc4C(F)(F)F)o3)nn2)c(N)n1.

What is the InChIKey of 5-[5-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?

The InChIKey is MVCWMEAZONNALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N10OS2/c1-6-21-2-7(11(19)22-6)3-28-4-8(24-27-28)5-30-14-26-25-12(29-14)9-10(15(16,17)18)23-13(20)31-9/h2,4H,3,5H2,1H3,(H2,20,23)(H2,19,21,22).

What are the key properties of 5-[5-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?

5-[5-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)-1,3-thiazol-2-amine has a molecular weight of 470.47 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 127034399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).