4-[[2-[(4-azidophenyl)methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-[(3-methoxy-5-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine;bis(2-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloropyrimidin-2-yl]sulfanyl-4-phenyl-1,3-thiazole)

C92H53Cl4F24N25OS10 — CID 161031960

About 4-[[2-[(4-azidophenyl)methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-[(3-methoxy-5-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine;bis(2-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloropyrimidin-2-yl]sulfanyl-4-phenyl-1,3-thiazole)

4-[[2-[(4-azidophenyl)methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-[(3-methoxy-5-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine;bis(2-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloropyrimidin-2-yl]sulfanyl-4-phenyl-1,3-thiazole) (PubChem CID 161031960) has the molecular formula C92H53Cl4F24N25OS10 and a molecular weight of 2443.04 g/mol. Its IUPAC name is 4-[[2-[(4-azidophenyl)methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-[(3-methoxy-5-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine;bis(2-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloropyrimidin-2-yl]sulfanyl-4-phenyl-1,3-thiazole).

Molecular Properties

• Compound Name: 4-[[2-[(4-azidophenyl)methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-[(3-methoxy-5-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine;bis(2-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloropyrimidin-2-yl]sulfanyl-4-phenyl-1,3-thiazole)
• PubChem CID: 161031960
• Molecular Formula: C92H53Cl4F24N25OS10
• Molecular Weight: 2443.04 g/mol
• Exact Mass: 2439.04
• IUPAC Name: 4-[[2-[(4-azidophenyl)methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-[(3-methoxy-5-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine;bis(2-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloropyrimidin-2-yl]sulfanyl-4-phenyl-1,3-thiazole)
• SMILES: COc1cc(C)cc(Cn2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2Sc2cc(Cl)nc(SC)n2)c1.CSc1nc(Cl)cc(Sc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2Cc2ccc(N=[N+]=[N-])cc2)n1.FC(F)(F)c1cc(-c2nc(Sc3cc(Cl)nc(Sc4nc(-c5ccccc5)cs4)n3)n[nH]2)cc(C(F)(F)F)c1.FC(F)(F)c1cc(-c2nc(Sc3cc(Cl)nc(Sc4nc(-c5ccccc5)cs4)n3)n[nH]2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C24H18ClF6N5OS2.2C23H11ClF6N6S3.C22H13ClF6N8S2/c1-12-4-13(6-17(5-12)37-2)11-36-22(39-19-10-18(25)32-21(33-19)38-3)34-20(35-36)14-7-15(23(26,27)28)9-16(8-14)24(29,30)31;2*24-16-9-17(33-19(32-16)39-21-31-15(10-37-21)11-4-2-1-3-5-11)38-20-34-18(35-36-20)12-6-13(22(25,26)27)8-14(7-12)23(28,29)30;1-38-19-31-16(23)9-17(32-19)39-20-33-18(35-37(20)10-11-2-4-15(5-3-11)34-36-30)12-6-13(21(24,25)26)8-14(7-12)22(27,28)29/h4-10H,11H2,1-3H3;2*1-10H,(H,34,35,36);2-9H,10H2,1H3
• InChIKey: TZSVAIUESWOCKS-UHFFFAOYSA-N
• XLogP: 32.71
• TPSA: 331.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 32
• Rotatable Bonds: 26
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2443.04
LogP ≤ 5	32.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	32

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-[[2-[(4-azidophenyl)methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-[(3-methoxy-5-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine;bis(2-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloropyrimidin-2-yl]sulfanyl-4-phenyl-1,3-thiazole)?

The IUPAC name of 4-[[2-[(4-azidophenyl)methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-[(3-methoxy-5-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine;bis(2-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloropyrimidin-2-yl]sulfanyl-4-phenyl-1,3-thiazole) (CID 161031960) is 4-[[2-[(4-azidophenyl)methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-[(3-methoxy-5-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine;bis(2-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloropyrimidin-2-yl]sulfanyl-4-phenyl-1,3-thiazole).

What is the SMILES notation for 4-[[2-[(4-azidophenyl)methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-[(3-methoxy-5-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine;bis(2-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloropyrimidin-2-yl]sulfanyl-4-phenyl-1,3-thiazole)?

The canonical SMILES for 4-[[2-[(4-azidophenyl)methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-[(3-methoxy-5-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine;bis(2-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloropyrimidin-2-yl]sulfanyl-4-phenyl-1,3-thiazole) is COc1cc(C)cc(Cn2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2Sc2cc(Cl)nc(SC)n2)c1.CSc1nc(Cl)cc(Sc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2Cc2ccc(N=[N+]=[N-])cc2)n1.FC(F)(F)c1cc(-c2nc(Sc3cc(Cl)nc(Sc4nc(-c5ccccc5)cs4)n3)n[nH]2)cc(C(F)(F)F)c1.FC(F)(F)c1cc(-c2nc(Sc3cc(Cl)nc(Sc4nc(-c5ccccc5)cs4)n3)n[nH]2)cc(C(F)(F)F)c1.

What is the InChIKey of 4-[[2-[(4-azidophenyl)methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-[(3-methoxy-5-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine;bis(2-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloropyrimidin-2-yl]sulfanyl-4-phenyl-1,3-thiazole)?

The InChIKey is TZSVAIUESWOCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF6N5OS2.2C23H11ClF6N6S3.C22H13ClF6N8S2/c1-12-4-13(6-17(5-12)37-2)11-36-22(39-19-10-18(25)32-21(33-19)38-3)34-20(35-36)14-7-15(23(26,27)28)9-16(8-14)24(29,30)31;2*24-16-9-17(33-19(32-16)39-21-31-15(10-37-21)11-4-2-1-3-5-11)38-20-34-18(35-36-20)12-6-13(22(25,26)27)8-14(7-12)23(28,29)30;1-38-19-31-16(23)9-17(32-19)39-20-33-18(35-37(20)10-11-2-4-15(5-3-11)34-36-30)12-6-13(21(24,25)26)8-14(7-12)22(27,28)29/h4-10H,11H2,1-3H3;2*1-10H,(H,34,35,36);2-9H,10H2,1H3.

What are the key properties of 4-[[2-[(4-azidophenyl)methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-[(3-methoxy-5-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine;bis(2-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloropyrimidin-2-yl]sulfanyl-4-phenyl-1,3-thiazole)?

4-[[2-[(4-azidophenyl)methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-[(3-methoxy-5-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine;bis(2-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloropyrimidin-2-yl]sulfanyl-4-phenyl-1,3-thiazole) has a molecular weight of 2443.04 g/mol, XLogP of 32.71, 26 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(4-azidophenyl)methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-[(3-methoxy-5-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine;bis(2-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloropyrimidin-2-yl]sulfanyl-4-phenyl-1,3-thiazole) is sourced from PubChem (CID 161031960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).