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

C15H15F3N12S2 — CID 127032965

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

5-[4-amino-5-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-(trifluoromethyl)-1,3-thiazol-2-amine (PubChem CID 127032965) has the molecular formula C15H15F3N12S2 and a molecular weight of 484.50 g/mol. Its IUPAC name is 5-[4-amino-5-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-(trifluoromethyl)-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 5-[4-amino-5-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-(trifluoromethyl)-1,3-thiazol-2-amine
• PubChem CID: 127032965
• Molecular Formula: C15H15F3N12S2
• Molecular Weight: 484.50 g/mol
• Exact Mass: 484.09
• IUPAC Name: 5-[4-amino-5-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-(trifluoromethyl)-1,3-thiazol-2-amine
• SMILES: Cc1ncc(Cn2cc(CSc3nnc(-c4sc(N)nc4C(F)(F)F)n3N)nn2)c(N)n1
• InChI: InChI=1S/C15H15F3N12S2/c1-6-22-2-7(11(19)23-6)3-29-4-8(25-28-29)5-31-14-27-26-12(30(14)21)9-10(15(16,17)18)24-13(20)32-9/h2,4H,3,5,21H2,1H3,(H2,20,24)(H2,19,22,23)
• InChIKey: DHTGGBMTBBVFET-UHFFFAOYSA-N
• XLogP: 1.33
• TPSA: 178.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.50
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of 5-[4-amino-5-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-(trifluoromethyl)-1,3-thiazol-2-amine (CID 127032965) is 5-[4-amino-5-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-(trifluoromethyl)-1,3-thiazol-2-amine.

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

The canonical SMILES for 5-[4-amino-5-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-(trifluoromethyl)-1,3-thiazol-2-amine is Cc1ncc(Cn2cc(CSc3nnc(-c4sc(N)nc4C(F)(F)F)n3N)nn2)c(N)n1.

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

The InChIKey is DHTGGBMTBBVFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N12S2/c1-6-22-2-7(11(19)23-6)3-29-4-8(25-28-29)5-31-14-27-26-12(30(14)21)9-10(15(16,17)18)24-13(20)32-9/h2,4H,3,5,21H2,1H3,(H2,20,24)(H2,19,22,23).

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

5-[4-amino-5-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-(trifluoromethyl)-1,3-thiazol-2-amine has a molecular weight of 484.50 g/mol, XLogP of 1.33, 6 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-amino-5-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methylsulfanyl]-1,2,4-triazol-3-yl]-4-(trifluoromethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 127032965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).