2,4-bis[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]oxy]-6-chloropyrimidine;4-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4H-pyrazol-3-yl]sulfanyl]-6-chloropyrimidin-2-yl]sulfanylbutan-1-ol;2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]oxy]-4,6-dichloropyrimidine;4-chloro-6-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-chloro-6-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylsulfanylpyrimidine;4,6-dichloro-2-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine

C100H55Cl8F27N32O4S7 — CID 157495965

About 2,4-bis[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]oxy]-6-chloropyrimidine;4-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4H-pyrazol-3-yl]sulfanyl]-6-chloropyrimidin-2-yl]sulfanylbutan-1-ol;2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]oxy]-4,6-dichloropyrimidine;4-chloro-6-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-chloro-6-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylsulfanylpyrimidine;4,6-dichloro-2-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine

2,4-bis[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]oxy]-6-chloropyrimidine;4-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4H-pyrazol-3-yl]sulfanyl]-6-chloropyrimidin-2-yl]sulfanylbutan-1-ol;2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]oxy]-4,6-dichloropyrimidine;4-chloro-6-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-chloro-6-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylsulfanylpyrimidine;4,6-dichloro-2-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine (PubChem CID 157495965) has the molecular formula C100H55Cl8F27N32O4S7 and a molecular weight of 2789.80 g/mol. Its IUPAC name is 2,4-bis[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]oxy]-6-chloropyrimidine;4-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4H-pyrazol-3-yl]sulfanyl]-6-chloropyrimidin-2-yl]sulfanylbutan-1-ol;2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]oxy]-4,6-dichloropyrimidine;4-chloro-6-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-chloro-6-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylsulfanylpyrimidine;4,6-dichloro-2-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine.

Molecular Properties

• Compound Name: 2,4-bis[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]oxy]-6-chloropyrimidine;4-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4H-pyrazol-3-yl]sulfanyl]-6-chloropyrimidin-2-yl]sulfanylbutan-1-ol;2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]oxy]-4,6-dichloropyrimidine;4-chloro-6-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-chloro-6-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylsulfanylpyrimidine;4,6-dichloro-2-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine
• PubChem CID: 157495965
• Molecular Formula: C100H55Cl8F27N32O4S7
• Molecular Weight: 2789.80 g/mol
• Exact Mass: 2784.02
• IUPAC Name: 2,4-bis[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]oxy]-6-chloropyrimidine;4-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4H-pyrazol-3-yl]sulfanyl]-6-chloropyrimidin-2-yl]sulfanylbutan-1-ol;2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]oxy]-4,6-dichloropyrimidine;4-chloro-6-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-chloro-6-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylsulfanylpyrimidine;4,6-dichloro-2-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine
• SMILES: CSc1nc(Cl)cc(Sc2n[nH]c(-c3cccc(F)c3)n2)n1.FC(F)(F)c1cc(-c2nc(Oc3cc(Cl)nc(Oc4n[nH]c(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)n4)n3)n[nH]2)cc(C(F)(F)F)c1.FC(F)(F)c1cc(-c2nc(Oc3nc(Cl)cc(Cl)n3)n[nH]2)cc(C(F)(F)F)c1.Fc1cccc(-c2nc(Sc3cc(Cl)nc(Sc4ccccc4)n3)n[nH]2)c1.Fc1cccc(-c2nc(Sc3nc(Cl)cc(Cl)n3)n[nH]2)c1.OCCCCSc1nc(Cl)cc(SC2=NN=C(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)n1
• InChI: InChI=1S/C24H9ClF12N8O2.C19H15ClF6N4OS2.C18H11ClFN5S2.C14H5Cl2F6N5O.C13H9ClFN5S2.C12H6Cl2FN5S/c25-14-7-15(46-19-40-16(42-44-19)8-1-10(21(26,27)28)5-11(2-8)22(29,30)31)39-18(38-14)47-20-41-17(43-45-20)9-3-12(23(32,33)34)6-13(4-9)24(35,36)37;20-14-9-15(28-17(27-14)32-4-2-1-3-31)33-16-8-13(29-30-16)10-5-11(18(21,22)23)7-12(6-10)19(24,25)26;19-14-10-15(22-17(21-14)26-13-7-2-1-3-8-13)27-18-23-16(24-25-18)11-5-4-6-12(20)9-11;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;1-21-12-16-9(14)6-10(17-12)22-13-18-11(19-20-13)7-3-2-4-8(15)5-7;13-8-5-9(14)17-11(16-8)21-12-18-10(19-20-12)6-2-1-3-7(15)4-6/h1-7H,(H,40,42,44)(H,41,43,45);5-7,9,31H,1-4,8H2;1-10H,(H,23,24,25);1-4H,(H,25,26,27);2-6H,1H3,(H,18,19,20);1-5H,(H,18,19,20)
• InChIKey: BXVLFTGHIQOYKP-UHFFFAOYSA-N
• XLogP: 33.23
• TPSA: 476.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 37
• Rotatable Bonds: 28
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2789.80
LogP ≤ 5	33.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]oxy]-6-chloropyrimidine;4-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4H-pyrazol-3-yl]sulfanyl]-6-chloropyrimidin-2-yl]sulfanylbutan-1-ol;2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]oxy]-4,6-dichloropyrimidine;4-chloro-6-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-chloro-6-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylsulfanylpyrimidine;4,6-dichloro-2-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine?

The IUPAC name of 2,4-bis[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]oxy]-6-chloropyrimidine;4-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4H-pyrazol-3-yl]sulfanyl]-6-chloropyrimidin-2-yl]sulfanylbutan-1-ol;2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]oxy]-4,6-dichloropyrimidine;4-chloro-6-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-chloro-6-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylsulfanylpyrimidine;4,6-dichloro-2-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine (CID 157495965) is 2,4-bis[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]oxy]-6-chloropyrimidine;4-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4H-pyrazol-3-yl]sulfanyl]-6-chloropyrimidin-2-yl]sulfanylbutan-1-ol;2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]oxy]-4,6-dichloropyrimidine;4-chloro-6-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-chloro-6-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylsulfanylpyrimidine;4,6-dichloro-2-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine.

What is the SMILES notation for 2,4-bis[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]oxy]-6-chloropyrimidine;4-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4H-pyrazol-3-yl]sulfanyl]-6-chloropyrimidin-2-yl]sulfanylbutan-1-ol;2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]oxy]-4,6-dichloropyrimidine;4-chloro-6-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-chloro-6-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylsulfanylpyrimidine;4,6-dichloro-2-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine?

The canonical SMILES for 2,4-bis[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]oxy]-6-chloropyrimidine;4-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4H-pyrazol-3-yl]sulfanyl]-6-chloropyrimidin-2-yl]sulfanylbutan-1-ol;2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]oxy]-4,6-dichloropyrimidine;4-chloro-6-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-chloro-6-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylsulfanylpyrimidine;4,6-dichloro-2-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine is CSc1nc(Cl)cc(Sc2n[nH]c(-c3cccc(F)c3)n2)n1.FC(F)(F)c1cc(-c2nc(Oc3cc(Cl)nc(Oc4n[nH]c(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)n4)n3)n[nH]2)cc(C(F)(F)F)c1.FC(F)(F)c1cc(-c2nc(Oc3nc(Cl)cc(Cl)n3)n[nH]2)cc(C(F)(F)F)c1.Fc1cccc(-c2nc(Sc3cc(Cl)nc(Sc4ccccc4)n3)n[nH]2)c1.Fc1cccc(-c2nc(Sc3nc(Cl)cc(Cl)n3)n[nH]2)c1.OCCCCSc1nc(Cl)cc(SC2=NN=C(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)n1.

What is the InChIKey of 2,4-bis[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]oxy]-6-chloropyrimidine;4-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4H-pyrazol-3-yl]sulfanyl]-6-chloropyrimidin-2-yl]sulfanylbutan-1-ol;2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]oxy]-4,6-dichloropyrimidine;4-chloro-6-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-chloro-6-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylsulfanylpyrimidine;4,6-dichloro-2-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine?

The InChIKey is BXVLFTGHIQOYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H9ClF12N8O2.C19H15ClF6N4OS2.C18H11ClFN5S2.C14H5Cl2F6N5O.C13H9ClFN5S2.C12H6Cl2FN5S/c25-14-7-15(46-19-40-16(42-44-19)8-1-10(21(26,27)28)5-11(2-8)22(29,30)31)39-18(38-14)47-20-41-17(43-45-20)9-3-12(23(32,33)34)6-13(4-9)24(35,36)37;20-14-9-15(28-17(27-14)32-4-2-1-3-31)33-16-8-13(29-30-16)10-5-11(18(21,22)23)7-12(6-10)19(24,25)26;19-14-10-15(22-17(21-14)26-13-7-2-1-3-8-13)27-18-23-16(24-25-18)11-5-4-6-12(20)9-11;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;1-21-12-16-9(14)6-10(17-12)22-13-18-11(19-20-13)7-3-2-4-8(15)5-7;13-8-5-9(14)17-11(16-8)21-12-18-10(19-20-12)6-2-1-3-7(15)4-6/h1-7H,(H,40,42,44)(H,41,43,45);5-7,9,31H,1-4,8H2;1-10H,(H,23,24,25);1-4H,(H,25,26,27);2-6H,1H3,(H,18,19,20);1-5H,(H,18,19,20).

What are the key properties of 2,4-bis[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]oxy]-6-chloropyrimidine;4-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4H-pyrazol-3-yl]sulfanyl]-6-chloropyrimidin-2-yl]sulfanylbutan-1-ol;2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]oxy]-4,6-dichloropyrimidine;4-chloro-6-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-chloro-6-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylsulfanylpyrimidine;4,6-dichloro-2-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine?

2,4-bis[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]oxy]-6-chloropyrimidine;4-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4H-pyrazol-3-yl]sulfanyl]-6-chloropyrimidin-2-yl]sulfanylbutan-1-ol;2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]oxy]-4,6-dichloropyrimidine;4-chloro-6-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-chloro-6-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylsulfanylpyrimidine;4,6-dichloro-2-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine has a molecular weight of 2789.80 g/mol, XLogP of 33.23, 28 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]oxy]-6-chloropyrimidine;4-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-4H-pyrazol-3-yl]sulfanyl]-6-chloropyrimidin-2-yl]sulfanylbutan-1-ol;2-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]oxy]-4,6-dichloropyrimidine;4-chloro-6-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-chloro-6-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylsulfanylpyrimidine;4,6-dichloro-2-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine is sourced from PubChem (CID 157495965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).