N-[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-4,6-dichloropyrimidin-2-amine;2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-4,6-dichloropyrimidine;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]-6-methyl-2-pentylsulfanylpyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine

C79H50Cl4F30N26S7 — CID 158038510

About N-[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-4,6-dichloropyrimidin-2-amine;2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-4,6-dichloropyrimidine;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]-6-methyl-2-pentylsulfanylpyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine

N-[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-4,6-dichloropyrimidin-2-amine;2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-4,6-dichloropyrimidine;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]-6-methyl-2-pentylsulfanylpyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine (PubChem CID 158038510) has the molecular formula C79H50Cl4F30N26S7 and a molecular weight of 2299.67 g/mol. Its IUPAC name is N-[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-4,6-dichloropyrimidin-2-amine;2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-4,6-dichloropyrimidine;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]-6-methyl-2-pentylsulfanylpyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine.

Molecular Properties

• Compound Name: N-[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-4,6-dichloropyrimidin-2-amine;2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-4,6-dichloropyrimidine;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]-6-methyl-2-pentylsulfanylpyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine
• PubChem CID: 158038510
• Molecular Formula: C79H50Cl4F30N26S7
• Molecular Weight: 2299.67 g/mol
• Exact Mass: 2296.10
• IUPAC Name: N-[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-4,6-dichloropyrimidin-2-amine;2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-4,6-dichloropyrimidine;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]-6-methyl-2-pentylsulfanylpyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine
• SMILES: CCCCCSc1nc(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.CSc1nccc(Sc2n[nH]c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)n1.FC(F)(F)c1cc(-c2nc(Nc3nc(Cl)cc(Cl)n3)n[nH]2)cc(C(F)(F)F)c1.FC(F)(F)c1cc(-c2nc(Sc3nc(Cl)cc(Cl)n3)n[nH]2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C20H19F6N5S2.C16H11F6N5S2.C15H9F6N5S2.C14H6Cl2F6N6.C14H5Cl2F6N5S/c1-3-4-5-6-32-17-27-11(2)7-15(28-17)33-18-29-16(30-31-18)12-8-13(19(21,22)23)10-14(9-12)20(24,25)26;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;1-27-12-22-3-2-10(23-12)28-13-24-11(25-26-13)7-4-8(14(16,17)18)6-9(5-7)15(19,20)21;15-8-4-9(16)24-11(23-8)26-12-25-10(27-28-12)5-1-6(13(17,18)19)3-7(2-5)14(20,21)22;15-8-4-9(16)24-11(23-8)28-12-25-10(26-27-12)5-1-6(13(17,18)19)3-7(2-5)14(20,21)22/h7-10H,3-6H2,1-2H3,(H,29,30,31);3-6H,1-2H3,(H,25,26,27);2-6H,1H3,(H,24,25,26);1-4H,(H2,23,24,25,26,27,28);1-4H,(H,25,26,27)
• InChIKey: FIBHLPFPKBFCQN-UHFFFAOYSA-N
• XLogP: 28.80
• TPSA: 348.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 22
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2299.67
LogP ≤ 5	28.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-4,6-dichloropyrimidin-2-amine;2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-4,6-dichloropyrimidine;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]-6-methyl-2-pentylsulfanylpyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine?

The IUPAC name of N-[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-4,6-dichloropyrimidin-2-amine;2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-4,6-dichloropyrimidine;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]-6-methyl-2-pentylsulfanylpyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine (CID 158038510) is N-[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-4,6-dichloropyrimidin-2-amine;2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-4,6-dichloropyrimidine;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]-6-methyl-2-pentylsulfanylpyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine.

What is the SMILES notation for N-[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-4,6-dichloropyrimidin-2-amine;2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-4,6-dichloropyrimidine;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]-6-methyl-2-pentylsulfanylpyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine?

The canonical SMILES for N-[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-4,6-dichloropyrimidin-2-amine;2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-4,6-dichloropyrimidine;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]-6-methyl-2-pentylsulfanylpyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine is CCCCCSc1nc(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.CSc1nccc(Sc2n[nH]c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)n1.FC(F)(F)c1cc(-c2nc(Nc3nc(Cl)cc(Cl)n3)n[nH]2)cc(C(F)(F)F)c1.FC(F)(F)c1cc(-c2nc(Sc3nc(Cl)cc(Cl)n3)n[nH]2)cc(C(F)(F)F)c1.

What is the InChIKey of N-[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-4,6-dichloropyrimidin-2-amine;2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-4,6-dichloropyrimidine;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]-6-methyl-2-pentylsulfanylpyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine?

The InChIKey is FIBHLPFPKBFCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F6N5S2.C16H11F6N5S2.C15H9F6N5S2.C14H6Cl2F6N6.C14H5Cl2F6N5S/c1-3-4-5-6-32-17-27-11(2)7-15(28-17)33-18-29-16(30-31-18)12-8-13(19(21,22)23)10-14(9-12)20(24,25)26;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;1-27-12-22-3-2-10(23-12)28-13-24-11(25-26-13)7-4-8(14(16,17)18)6-9(5-7)15(19,20)21;15-8-4-9(16)24-11(23-8)26-12-25-10(27-28-12)5-1-6(13(17,18)19)3-7(2-5)14(20,21)22;15-8-4-9(16)24-11(23-8)28-12-25-10(26-27-12)5-1-6(13(17,18)19)3-7(2-5)14(20,21)22/h7-10H,3-6H2,1-2H3,(H,29,30,31);3-6H,1-2H3,(H,25,26,27);2-6H,1H3,(H,24,25,26);1-4H,(H2,23,24,25,26,27,28);1-4H,(H,25,26,27).

What are the key properties of N-[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-4,6-dichloropyrimidin-2-amine;2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-4,6-dichloropyrimidine;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]-6-methyl-2-pentylsulfanylpyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine?

N-[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-4,6-dichloropyrimidin-2-amine;2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-4,6-dichloropyrimidine;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]-6-methyl-2-pentylsulfanylpyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine has a molecular weight of 2299.67 g/mol, XLogP of 28.80, 22 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-4,6-dichloropyrimidin-2-amine;2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-4,6-dichloropyrimidine;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]-6-methyl-2-pentylsulfanylpyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine is sourced from PubChem (CID 158038510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).