potassium;disodium;tris(4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine);bis(4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-methyl-2-methylsulfanylpyrimidine);4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-1H-pyrimidin-6-one

C92H55Cl3F36KN30Na2OS12+3 — CID 159366774

About potassium;disodium;tris(4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine);bis(4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-methyl-2-methylsulfanylpyrimidine);4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-1H-pyrimidin-6-one

potassium;disodium;tris(4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine);bis(4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-methyl-2-methylsulfanylpyrimidine);4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 159366774) has the molecular formula C92H55Cl3F36KN30Na2OS12+3 and a molecular weight of 2856.83 g/mol. Its IUPAC name is potassium;disodium;tris(4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine);bis(4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-methyl-2-methylsulfanylpyrimidine);4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: potassium;disodium;tris(4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine);bis(4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-methyl-2-methylsulfanylpyrimidine);4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-1H-pyrimidin-6-one
• PubChem CID: 159366774
• Molecular Formula: C92H55Cl3F36KN30Na2OS12+3
• Molecular Weight: 2856.83 g/mol
• Exact Mass: 2852.97
• IUPAC Name: potassium;disodium;tris(4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine);bis(4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-methyl-2-methylsulfanylpyrimidine);4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-1H-pyrimidin-6-one
• SMILES: CSc1nc(C)cc(Sc2n[nH]c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)n1.CSc1nc(C)cc(Sc2n[nH]c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)n1.CSc1nc(Cl)cc(Sc2n[nH]c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)n1.CSc1nc(Cl)cc(Sc2n[nH]c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)n1.CSc1nc(Cl)cc(Sc2n[nH]c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)n1.CSc1nc(Sc2n[nH]c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc(=O)[nH]1.[K+].[Na+].[Na+]
• InChI: InChI=1S/2C16H11F6N5S2.3C15H8ClF6N5S2.C15H9F6N5OS2.K.2Na/c2*1-7-3-11(24-13(23-7)28-2)29-14-25-12(26-27-14)8-4-9(15(17,18)19)6-10(5-8)16(20,21)22;3*1-28-12-23-9(16)5-10(24-12)29-13-25-11(26-27-13)6-2-7(14(17,18)19)4-8(3-6)15(20,21)22;1-28-12-22-9(27)5-10(23-12)29-13-24-11(25-26-13)6-2-7(14(16,17)18)4-8(3-6)15(19,20)21;;;/h2*3-6H,1-2H3,(H,25,26,27);3*2-5H,1H3,(H,25,26,27);2-5H,1H3,(H,22,23,27)(H,24,25,26);;;/q;;;;;;3*+1
• InChIKey: HHVQDWPRSUFZOB-UHFFFAOYSA-N
• XLogP: 23.92
• TPSA: 424.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 36
• Rotatable Bonds: 24
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2856.83
LogP ≤ 5	23.92
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of potassium;disodium;tris(4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine);bis(4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-methyl-2-methylsulfanylpyrimidine);4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-1H-pyrimidin-6-one?

The IUPAC name of potassium;disodium;tris(4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine);bis(4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-methyl-2-methylsulfanylpyrimidine);4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-1H-pyrimidin-6-one (CID 159366774) is potassium;disodium;tris(4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine);bis(4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-methyl-2-methylsulfanylpyrimidine);4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-1H-pyrimidin-6-one.

What is the SMILES notation for potassium;disodium;tris(4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine);bis(4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-methyl-2-methylsulfanylpyrimidine);4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-1H-pyrimidin-6-one?

The canonical SMILES for potassium;disodium;tris(4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine);bis(4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-methyl-2-methylsulfanylpyrimidine);4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-1H-pyrimidin-6-one is CSc1nc(C)cc(Sc2n[nH]c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)n1.CSc1nc(C)cc(Sc2n[nH]c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)n1.CSc1nc(Cl)cc(Sc2n[nH]c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)n1.CSc1nc(Cl)cc(Sc2n[nH]c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)n1.CSc1nc(Cl)cc(Sc2n[nH]c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)n1.CSc1nc(Sc2n[nH]c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc(=O)[nH]1.[K+].[Na+].[Na+].

What is the InChIKey of potassium;disodium;tris(4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine);bis(4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-methyl-2-methylsulfanylpyrimidine);4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-1H-pyrimidin-6-one?

The InChIKey is HHVQDWPRSUFZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H11F6N5S2.3C15H8ClF6N5S2.C15H9F6N5OS2.K.2Na/c2*1-7-3-11(24-13(23-7)28-2)29-14-25-12(26-27-14)8-4-9(15(17,18)19)6-10(5-8)16(20,21)22;3*1-28-12-23-9(16)5-10(24-12)29-13-25-11(26-27-13)6-2-7(14(17,18)19)4-8(3-6)15(20,21)22;1-28-12-22-9(27)5-10(23-12)29-13-24-11(25-26-13)6-2-7(14(16,17)18)4-8(3-6)15(19,20)21;;;/h2*3-6H,1-2H3,(H,25,26,27);3*2-5H,1H3,(H,25,26,27);2-5H,1H3,(H,22,23,27)(H,24,25,26);;;/q;;;;;;3*+1.

What are the key properties of potassium;disodium;tris(4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine);bis(4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-methyl-2-methylsulfanylpyrimidine);4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-1H-pyrimidin-6-one?

potassium;disodium;tris(4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine);bis(4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-methyl-2-methylsulfanylpyrimidine);4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 2856.83 g/mol, XLogP of 23.92, 24 rotatable bonds, 7 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;disodium;tris(4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine);bis(4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-methyl-2-methylsulfanylpyrimidine);4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 159366774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).