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

C16H17F3N12S2 — CID 127032966

About 5-[4-amino-5-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methylsulfanyl]-1,2,4-triazol-3-yl]-N-methyl-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]-N-methyl-4-(trifluoromethyl)-1,3-thiazol-2-amine (PubChem CID 127032966) has the molecular formula C16H17F3N12S2 and a molecular weight of 498.52 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]-N-methyl-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]-N-methyl-4-(trifluoromethyl)-1,3-thiazol-2-amine
• PubChem CID: 127032966
• Molecular Formula: C16H17F3N12S2
• Molecular Weight: 498.52 g/mol
• Exact Mass: 498.11
• IUPAC Name: 5-[4-amino-5-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methylsulfanyl]-1,2,4-triazol-3-yl]-N-methyl-4-(trifluoromethyl)-1,3-thiazol-2-amine
• SMILES: CNc1nc(C(F)(F)F)c(-c2nnc(SCc3cn(Cc4cnc(C)nc4N)nn3)n2N)s1
• InChI: InChI=1S/C16H17F3N12S2/c1-7-23-3-8(12(20)24-7)4-30-5-9(26-29-30)6-32-15-28-27-13(31(15)21)10-11(16(17,18)19)25-14(22-2)33-10/h3,5H,4,6,21H2,1-2H3,(H,22,25)(H2,20,23,24)
• InChIKey: WTFFBRCBPHWVMU-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 164.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.52
LogP ≤ 5	1.79
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]-N-methyl-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]-N-methyl-4-(trifluoromethyl)-1,3-thiazol-2-amine (CID 127032966) is 5-[4-amino-5-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methylsulfanyl]-1,2,4-triazol-3-yl]-N-methyl-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]-N-methyl-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]-N-methyl-4-(trifluoromethyl)-1,3-thiazol-2-amine is CNc1nc(C(F)(F)F)c(-c2nnc(SCc3cn(Cc4cnc(C)nc4N)nn3)n2N)s1.

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]-N-methyl-4-(trifluoromethyl)-1,3-thiazol-2-amine?

The InChIKey is WTFFBRCBPHWVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N12S2/c1-7-23-3-8(12(20)24-7)4-30-5-9(26-29-30)6-32-15-28-27-13(31(15)21)10-11(16(17,18)19)25-14(22-2)33-10/h3,5H,4,6,21H2,1-2H3,(H,22,25)(H2,20,23,24).

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]-N-methyl-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]-N-methyl-4-(trifluoromethyl)-1,3-thiazol-2-amine has a molecular weight of 498.52 g/mol, XLogP of 1.79, 7 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]-N-methyl-4-(trifluoromethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 127032966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).