4-azido-6-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-azido-6-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-[3-[3,5-bis(trifluoromethyl)phenyl]-5-methylsulfanyl-1,2,4-triazol-1-yl]-6-chloro-2-methylsulfanylpyrimidine;5-[3-(6-chloro-2-phenylsulfanylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]benzene-1,3-diol;3-[3-(6-chloro-2-phenylsulfanylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]-5-methoxyphenol;4-chloro-2-phenylsulfanyl-6-[[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine

C103H65Cl4F21N36O4S12 — CID 159724007

About 4-azido-6-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-azido-6-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-[3-[3,5-bis(trifluoromethyl)phenyl]-5-methylsulfanyl-1,2,4-triazol-1-yl]-6-chloro-2-methylsulfanylpyrimidine;5-[3-(6-chloro-2-phenylsulfanylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]benzene-1,3-diol;3-[3-(6-chloro-2-phenylsulfanylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]-5-methoxyphenol;4-chloro-2-phenylsulfanyl-6-[[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine

4-azido-6-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-azido-6-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-[3-[3,5-bis(trifluoromethyl)phenyl]-5-methylsulfanyl-1,2,4-triazol-1-yl]-6-chloro-2-methylsulfanylpyrimidine;5-[3-(6-chloro-2-phenylsulfanylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]benzene-1,3-diol;3-[3-(6-chloro-2-phenylsulfanylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]-5-methoxyphenol;4-chloro-2-phenylsulfanyl-6-[[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine (PubChem CID 159724007) has the molecular formula C103H65Cl4F21N36O4S12 and a molecular weight of 2796.47 g/mol. Its IUPAC name is 4-azido-6-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-azido-6-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-[3-[3,5-bis(trifluoromethyl)phenyl]-5-methylsulfanyl-1,2,4-triazol-1-yl]-6-chloro-2-methylsulfanylpyrimidine;5-[3-(6-chloro-2-phenylsulfanylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]benzene-1,3-diol;3-[3-(6-chloro-2-phenylsulfanylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]-5-methoxyphenol;4-chloro-2-phenylsulfanyl-6-[[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine.

Molecular Properties

• Compound Name: 4-azido-6-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-azido-6-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-[3-[3,5-bis(trifluoromethyl)phenyl]-5-methylsulfanyl-1,2,4-triazol-1-yl]-6-chloro-2-methylsulfanylpyrimidine;5-[3-(6-chloro-2-phenylsulfanylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]benzene-1,3-diol;3-[3-(6-chloro-2-phenylsulfanylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]-5-methoxyphenol;4-chloro-2-phenylsulfanyl-6-[[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine
• PubChem CID: 159724007
• Molecular Formula: C103H65Cl4F21N36O4S12
• Molecular Weight: 2796.47 g/mol
• Exact Mass: 2792.11
• IUPAC Name: 4-azido-6-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-azido-6-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-[3-[3,5-bis(trifluoromethyl)phenyl]-5-methylsulfanyl-1,2,4-triazol-1-yl]-6-chloro-2-methylsulfanylpyrimidine;5-[3-(6-chloro-2-phenylsulfanylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]benzene-1,3-diol;3-[3-(6-chloro-2-phenylsulfanylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]-5-methoxyphenol;4-chloro-2-phenylsulfanyl-6-[[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine
• SMILES: COc1cc(O)cc(-c2nc(Sc3cc(Cl)nc(Sc4ccccc4)n3)n[nH]2)c1.CSc1nc(Cl)cc(-n2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2SC)n1.CSc1nc(N=[N+]=[N-])cc(Sc2n[nH]c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)n1.CSc1nc(N=[N+]=[N-])cc(Sc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2C)n1.FC(F)(F)c1ccc(-c2nc(Sc3cc(Cl)nc(Sc4ccccc4)n3)n[nH]2)cc1.Oc1cc(O)cc(-c2nc(Sc3cc(Cl)nc(Sc4ccccc4)n3)n[nH]2)c1
• InChI: InChI=1S/C19H11ClF3N5S2.C19H14ClN5O2S2.C18H12ClN5O2S2.C16H10ClF6N5S2.C16H10F6N8S2.C15H8F6N8S2/c20-14-10-15(25-17(24-14)29-13-4-2-1-3-5-13)30-18-26-16(27-28-18)11-6-8-12(9-7-11)19(21,22)23;1-27-13-8-11(7-12(26)9-13)17-23-19(25-24-17)29-16-10-15(20)21-18(22-16)28-14-5-3-2-4-6-14;19-14-9-15(21-17(20-14)27-13-4-2-1-3-5-13)28-18-22-16(23-24-18)10-6-11(25)8-12(26)7-10;1-29-13-24-10(17)6-11(25-13)28-14(30-2)26-12(27-28)7-3-8(15(18,19)20)5-9(4-7)16(21,22)23;1-30-14(32-11-6-10(27-29-23)24-13(25-11)31-2)26-12(28-30)7-3-8(15(17,18)19)5-9(4-7)16(20,21)22;1-30-12-23-9(26-29-22)5-10(24-12)31-13-25-11(27-28-13)6-2-7(14(16,17)18)4-8(3-6)15(19,20)21/h1-10H,(H,26,27,28);2-10,26H,1H3,(H,23,24,25);1-9,25-26H,(H,22,23,24);3-6H,1-2H3;3-6H,1-2H3;2-5H,1H3,(H,25,27,28)
• InChIKey: NAKAIEOEQRNCCC-UHFFFAOYSA-N
• XLogP: 33.89
• TPSA: 549.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 44
• Rotatable Bonds: 30
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2796.47
LogP ≤ 5	33.89
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-azido-6-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-azido-6-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-[3-[3,5-bis(trifluoromethyl)phenyl]-5-methylsulfanyl-1,2,4-triazol-1-yl]-6-chloro-2-methylsulfanylpyrimidine;5-[3-(6-chloro-2-phenylsulfanylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]benzene-1,3-diol;3-[3-(6-chloro-2-phenylsulfanylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]-5-methoxyphenol;4-chloro-2-phenylsulfanyl-6-[[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine?

The IUPAC name of 4-azido-6-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-azido-6-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-[3-[3,5-bis(trifluoromethyl)phenyl]-5-methylsulfanyl-1,2,4-triazol-1-yl]-6-chloro-2-methylsulfanylpyrimidine;5-[3-(6-chloro-2-phenylsulfanylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]benzene-1,3-diol;3-[3-(6-chloro-2-phenylsulfanylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]-5-methoxyphenol;4-chloro-2-phenylsulfanyl-6-[[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine (CID 159724007) is 4-azido-6-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-azido-6-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-[3-[3,5-bis(trifluoromethyl)phenyl]-5-methylsulfanyl-1,2,4-triazol-1-yl]-6-chloro-2-methylsulfanylpyrimidine;5-[3-(6-chloro-2-phenylsulfanylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]benzene-1,3-diol;3-[3-(6-chloro-2-phenylsulfanylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]-5-methoxyphenol;4-chloro-2-phenylsulfanyl-6-[[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine.

What is the SMILES notation for 4-azido-6-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-azido-6-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-[3-[3,5-bis(trifluoromethyl)phenyl]-5-methylsulfanyl-1,2,4-triazol-1-yl]-6-chloro-2-methylsulfanylpyrimidine;5-[3-(6-chloro-2-phenylsulfanylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]benzene-1,3-diol;3-[3-(6-chloro-2-phenylsulfanylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]-5-methoxyphenol;4-chloro-2-phenylsulfanyl-6-[[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine?

The canonical SMILES for 4-azido-6-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-azido-6-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-[3-[3,5-bis(trifluoromethyl)phenyl]-5-methylsulfanyl-1,2,4-triazol-1-yl]-6-chloro-2-methylsulfanylpyrimidine;5-[3-(6-chloro-2-phenylsulfanylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]benzene-1,3-diol;3-[3-(6-chloro-2-phenylsulfanylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]-5-methoxyphenol;4-chloro-2-phenylsulfanyl-6-[[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine is COc1cc(O)cc(-c2nc(Sc3cc(Cl)nc(Sc4ccccc4)n3)n[nH]2)c1.CSc1nc(Cl)cc(-n2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2SC)n1.CSc1nc(N=[N+]=[N-])cc(Sc2n[nH]c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)n1.CSc1nc(N=[N+]=[N-])cc(Sc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2C)n1.FC(F)(F)c1ccc(-c2nc(Sc3cc(Cl)nc(Sc4ccccc4)n3)n[nH]2)cc1.Oc1cc(O)cc(-c2nc(Sc3cc(Cl)nc(Sc4ccccc4)n3)n[nH]2)c1.

What is the InChIKey of 4-azido-6-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-azido-6-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-[3-[3,5-bis(trifluoromethyl)phenyl]-5-methylsulfanyl-1,2,4-triazol-1-yl]-6-chloro-2-methylsulfanylpyrimidine;5-[3-(6-chloro-2-phenylsulfanylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]benzene-1,3-diol;3-[3-(6-chloro-2-phenylsulfanylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]-5-methoxyphenol;4-chloro-2-phenylsulfanyl-6-[[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine?

The InChIKey is NAKAIEOEQRNCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3N5S2.C19H14ClN5O2S2.C18H12ClN5O2S2.C16H10ClF6N5S2.C16H10F6N8S2.C15H8F6N8S2/c20-14-10-15(25-17(24-14)29-13-4-2-1-3-5-13)30-18-26-16(27-28-18)11-6-8-12(9-7-11)19(21,22)23;1-27-13-8-11(7-12(26)9-13)17-23-19(25-24-17)29-16-10-15(20)21-18(22-16)28-14-5-3-2-4-6-14;19-14-9-15(21-17(20-14)27-13-4-2-1-3-5-13)28-18-22-16(23-24-18)10-6-11(25)8-12(26)7-10;1-29-13-24-10(17)6-11(25-13)28-14(30-2)26-12(27-28)7-3-8(15(18,19)20)5-9(4-7)16(21,22)23;1-30-14(32-11-6-10(27-29-23)24-13(25-11)31-2)26-12(28-30)7-3-8(15(17,18)19)5-9(4-7)16(20,21)22;1-30-12-23-9(26-29-22)5-10(24-12)31-13-25-11(27-28-13)6-2-7(14(16,17)18)4-8(3-6)15(19,20)21/h1-10H,(H,26,27,28);2-10,26H,1H3,(H,23,24,25);1-9,25-26H,(H,22,23,24);3-6H,1-2H3;3-6H,1-2H3;2-5H,1H3,(H,25,27,28).

What are the key properties of 4-azido-6-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-azido-6-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-[3-[3,5-bis(trifluoromethyl)phenyl]-5-methylsulfanyl-1,2,4-triazol-1-yl]-6-chloro-2-methylsulfanylpyrimidine;5-[3-(6-chloro-2-phenylsulfanylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]benzene-1,3-diol;3-[3-(6-chloro-2-phenylsulfanylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]-5-methoxyphenol;4-chloro-2-phenylsulfanyl-6-[[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine?

4-azido-6-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-azido-6-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-[3-[3,5-bis(trifluoromethyl)phenyl]-5-methylsulfanyl-1,2,4-triazol-1-yl]-6-chloro-2-methylsulfanylpyrimidine;5-[3-(6-chloro-2-phenylsulfanylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]benzene-1,3-diol;3-[3-(6-chloro-2-phenylsulfanylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]-5-methoxyphenol;4-chloro-2-phenylsulfanyl-6-[[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine has a molecular weight of 2796.47 g/mol, XLogP of 33.89, 30 rotatable bonds, 7 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 4-azido-6-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-azido-6-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-[3-[3,5-bis(trifluoromethyl)phenyl]-5-methylsulfanyl-1,2,4-triazol-1-yl]-6-chloro-2-methylsulfanylpyrimidine;5-[3-(6-chloro-2-phenylsulfanylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]benzene-1,3-diol;3-[3-(6-chloro-2-phenylsulfanylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]-5-methoxyphenol;4-chloro-2-phenylsulfanyl-6-[[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine is sourced from PubChem (CID 159724007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).