5-[[5-[3-(3-chloro-5-methoxyphenyl)-5-nitrosophenyl]-4H-pyrazol-2-ium-3-yl]sulfanylmethyl]-1H-1,2,4-triazole;5-[5-(3,5-dichlorophenyl)furan-2-yl]-3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazole;5-(5-naphthalen-2-ylfuran-2-yl)-3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazole;5-[5-(3-phenylphenyl)furan-2-yl]-3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazole;3-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]quinoline;6-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]quinoline;6-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline;hydroxide

C135H101Cl3F3N39O9S7 — CID 162230269

About 5-[[5-[3-(3-chloro-5-methoxyphenyl)-5-nitrosophenyl]-4H-pyrazol-2-ium-3-yl]sulfanylmethyl]-1H-1,2,4-triazole;5-[5-(3,5-dichlorophenyl)furan-2-yl]-3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazole;5-(5-naphthalen-2-ylfuran-2-yl)-3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazole;5-[5-(3-phenylphenyl)furan-2-yl]-3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazole;3-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]quinoline;6-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]quinoline;6-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline;hydroxide

5-[[5-[3-(3-chloro-5-methoxyphenyl)-5-nitrosophenyl]-4H-pyrazol-2-ium-3-yl]sulfanylmethyl]-1H-1,2,4-triazole;5-[5-(3,5-dichlorophenyl)furan-2-yl]-3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazole;5-(5-naphthalen-2-ylfuran-2-yl)-3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazole;5-[5-(3-phenylphenyl)furan-2-yl]-3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazole;3-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]quinoline;6-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]quinoline;6-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline;hydroxide (PubChem CID 162230269) has the molecular formula C135H101Cl3F3N39O9S7 and a molecular weight of 2801.38 g/mol. Its IUPAC name is 5-[[5-[3-(3-chloro-5-methoxyphenyl)-5-nitrosophenyl]-4H-pyrazol-2-ium-3-yl]sulfanylmethyl]-1H-1,2,4-triazole;5-[5-(3,5-dichlorophenyl)furan-2-yl]-3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazole;5-(5-naphthalen-2-ylfuran-2-yl)-3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazole;5-[5-(3-phenylphenyl)furan-2-yl]-3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazole;3-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]quinoline;6-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]quinoline;6-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline;hydroxide.

Molecular Properties

• Compound Name: 5-[[5-[3-(3-chloro-5-methoxyphenyl)-5-nitrosophenyl]-4H-pyrazol-2-ium-3-yl]sulfanylmethyl]-1H-1,2,4-triazole;5-[5-(3,5-dichlorophenyl)furan-2-yl]-3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazole;5-(5-naphthalen-2-ylfuran-2-yl)-3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazole;5-[5-(3-phenylphenyl)furan-2-yl]-3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazole;3-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]quinoline;6-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]quinoline;6-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline;hydroxide
• PubChem CID: 162230269
• Molecular Formula: C135H101Cl3F3N39O9S7
• Molecular Weight: 2801.38 g/mol
• Exact Mass: 2797.57
• IUPAC Name: 5-[[5-[3-(3-chloro-5-methoxyphenyl)-5-nitrosophenyl]-4H-pyrazol-2-ium-3-yl]sulfanylmethyl]-1H-1,2,4-triazole;5-[5-(3,5-dichlorophenyl)furan-2-yl]-3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazole;5-(5-naphthalen-2-ylfuran-2-yl)-3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazole;5-[5-(3-phenylphenyl)furan-2-yl]-3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazole;3-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]quinoline;6-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]quinoline;6-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline;hydroxide
• SMILES: C1=NN=C(CSc2n[nH]c(-c3ccc(-c4ccc5ccccc5c4)o3)n2)C1.C1=NN=C(CSc2n[nH]c(-c3ccc(-c4ccc5ncccc5c4)o3)n2)C1.C1=NN=C(CSc2n[nH]c(-c3ccc(-c4cccc(-c5ccccc5)c4)o3)n2)C1.C1=NN=C(CSc2n[nH]c(-c3ccc(-c4cnc5ccccc5c4)o3)n2)C1.COc1cc(Cl)cc(-c2cc(N=O)cc(C3=N[NH+]=C(SCc4ncn[nH]4)C3)c2)c1.Clc1cc(Cl)cc(-c2ccc(-c3nc(SCC4=NN=CC4)n[nH]3)o2)c1.FC(F)(F)c1cc(-c2ccc(-c3nc(SCC4=NN=CC4)n[nH]3)o2)cc2cccnc12.[OH-]
• InChI: InChI=1S/C22H17N5OS.C20H13F3N6OS.C20H15N5OS.C19H15ClN6O2S.2C19H14N6OS.C16H11Cl2N5OS.H2O/c1-2-5-15(6-3-1)16-7-4-8-17(13-16)19-9-10-20(28-19)21-24-22(27-26-21)29-14-18-11-12-23-25-18;21-20(22,23)14-9-12(8-11-2-1-6-24-17(11)14)15-3-4-16(30-15)18-26-19(29-28-18)31-10-13-5-7-25-27-13;1-2-4-14-11-15(6-5-13(14)3-1)17-7-8-18(26-17)19-22-20(25-24-19)27-12-16-9-10-21-23-16;1-28-16-6-12(3-14(20)7-16)11-2-13(5-15(4-11)26-27)17-8-19(25-23-17)29-9-18-21-10-22-24-18;1-2-12-10-13(3-4-15(12)20-8-1)16-5-6-17(26-16)18-22-19(25-24-18)27-11-14-7-9-21-23-14;1-2-4-15-12(3-1)9-13(10-20-15)16-5-6-17(26-16)18-22-19(25-24-18)27-11-14-7-8-21-23-14;17-10-5-9(6-11(18)7-10)13-1-2-14(24-13)15-20-16(23-22-15)25-8-12-3-4-19-21-12;/h1-10,12-13H,11,14H2,(H,24,26,27);1-4,6-9H,5,10H2,(H,26,28,29);1-8,10-11H,9,12H2,(H,22,24,25);2-7,10H,8-9H2,1H3,(H,21,22,24);2*1-6,8-10H,7,11H2,(H,22,24,25);1-2,4-7H,3,8H2,(H,20,22,23);1H2
• InChIKey: MSGSKKCIAXZCBO-UHFFFAOYSA-N
• XLogP: 31.59
• TPSA: 651.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 47
• Rotatable Bonds: 37
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2801.38
LogP ≤ 5	31.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	47

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[3-(3-chloro-5-methoxyphenyl)-5-nitrosophenyl]-4H-pyrazol-2-ium-3-yl]sulfanylmethyl]-1H-1,2,4-triazole;5-[5-(3,5-dichlorophenyl)furan-2-yl]-3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazole;5-(5-naphthalen-2-ylfuran-2-yl)-3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazole;5-[5-(3-phenylphenyl)furan-2-yl]-3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazole;3-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]quinoline;6-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]quinoline;6-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline;hydroxide?

The IUPAC name of 5-[[5-[3-(3-chloro-5-methoxyphenyl)-5-nitrosophenyl]-4H-pyrazol-2-ium-3-yl]sulfanylmethyl]-1H-1,2,4-triazole;5-[5-(3,5-dichlorophenyl)furan-2-yl]-3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazole;5-(5-naphthalen-2-ylfuran-2-yl)-3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazole;5-[5-(3-phenylphenyl)furan-2-yl]-3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazole;3-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]quinoline;6-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]quinoline;6-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline;hydroxide (CID 162230269) is 5-[[5-[3-(3-chloro-5-methoxyphenyl)-5-nitrosophenyl]-4H-pyrazol-2-ium-3-yl]sulfanylmethyl]-1H-1,2,4-triazole;5-[5-(3,5-dichlorophenyl)furan-2-yl]-3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazole;5-(5-naphthalen-2-ylfuran-2-yl)-3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazole;5-[5-(3-phenylphenyl)furan-2-yl]-3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazole;3-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]quinoline;6-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]quinoline;6-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline;hydroxide.

What is the SMILES notation for 5-[[5-[3-(3-chloro-5-methoxyphenyl)-5-nitrosophenyl]-4H-pyrazol-2-ium-3-yl]sulfanylmethyl]-1H-1,2,4-triazole;5-[5-(3,5-dichlorophenyl)furan-2-yl]-3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazole;5-(5-naphthalen-2-ylfuran-2-yl)-3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazole;5-[5-(3-phenylphenyl)furan-2-yl]-3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazole;3-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]quinoline;6-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]quinoline;6-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline;hydroxide?

The canonical SMILES for 5-[[5-[3-(3-chloro-5-methoxyphenyl)-5-nitrosophenyl]-4H-pyrazol-2-ium-3-yl]sulfanylmethyl]-1H-1,2,4-triazole;5-[5-(3,5-dichlorophenyl)furan-2-yl]-3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazole;5-(5-naphthalen-2-ylfuran-2-yl)-3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazole;5-[5-(3-phenylphenyl)furan-2-yl]-3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazole;3-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]quinoline;6-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]quinoline;6-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline;hydroxide is C1=NN=C(CSc2n[nH]c(-c3ccc(-c4ccc5ccccc5c4)o3)n2)C1.C1=NN=C(CSc2n[nH]c(-c3ccc(-c4ccc5ncccc5c4)o3)n2)C1.C1=NN=C(CSc2n[nH]c(-c3ccc(-c4cccc(-c5ccccc5)c4)o3)n2)C1.C1=NN=C(CSc2n[nH]c(-c3ccc(-c4cnc5ccccc5c4)o3)n2)C1.COc1cc(Cl)cc(-c2cc(N=O)cc(C3=N[NH+]=C(SCc4ncn[nH]4)C3)c2)c1.Clc1cc(Cl)cc(-c2ccc(-c3nc(SCC4=NN=CC4)n[nH]3)o2)c1.FC(F)(F)c1cc(-c2ccc(-c3nc(SCC4=NN=CC4)n[nH]3)o2)cc2cccnc12.[OH-].

What is the InChIKey of 5-[[5-[3-(3-chloro-5-methoxyphenyl)-5-nitrosophenyl]-4H-pyrazol-2-ium-3-yl]sulfanylmethyl]-1H-1,2,4-triazole;5-[5-(3,5-dichlorophenyl)furan-2-yl]-3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazole;5-(5-naphthalen-2-ylfuran-2-yl)-3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazole;5-[5-(3-phenylphenyl)furan-2-yl]-3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazole;3-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]quinoline;6-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]quinoline;6-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline;hydroxide?

The InChIKey is MSGSKKCIAXZCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5OS.C20H13F3N6OS.C20H15N5OS.C19H15ClN6O2S.2C19H14N6OS.C16H11Cl2N5OS.H2O/c1-2-5-15(6-3-1)16-7-4-8-17(13-16)19-9-10-20(28-19)21-24-22(27-26-21)29-14-18-11-12-23-25-18;21-20(22,23)14-9-12(8-11-2-1-6-24-17(11)14)15-3-4-16(30-15)18-26-19(29-28-18)31-10-13-5-7-25-27-13;1-2-4-14-11-15(6-5-13(14)3-1)17-7-8-18(26-17)19-22-20(25-24-19)27-12-16-9-10-21-23-16;1-28-16-6-12(3-14(20)7-16)11-2-13(5-15(4-11)26-27)17-8-19(25-23-17)29-9-18-21-10-22-24-18;1-2-12-10-13(3-4-15(12)20-8-1)16-5-6-17(26-16)18-22-19(25-24-18)27-11-14-7-9-21-23-14;1-2-4-15-12(3-1)9-13(10-20-15)16-5-6-17(26-16)18-22-19(25-24-18)27-11-14-7-8-21-23-14;17-10-5-9(6-11(18)7-10)13-1-2-14(24-13)15-20-16(23-22-15)25-8-12-3-4-19-21-12;/h1-10,12-13H,11,14H2,(H,24,26,27);1-4,6-9H,5,10H2,(H,26,28,29);1-8,10-11H,9,12H2,(H,22,24,25);2-7,10H,8-9H2,1H3,(H,21,22,24);2*1-6,8-10H,7,11H2,(H,22,24,25);1-2,4-7H,3,8H2,(H,20,22,23);1H2.

What are the key properties of 5-[[5-[3-(3-chloro-5-methoxyphenyl)-5-nitrosophenyl]-4H-pyrazol-2-ium-3-yl]sulfanylmethyl]-1H-1,2,4-triazole;5-[5-(3,5-dichlorophenyl)furan-2-yl]-3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazole;5-(5-naphthalen-2-ylfuran-2-yl)-3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazole;5-[5-(3-phenylphenyl)furan-2-yl]-3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazole;3-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]quinoline;6-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]quinoline;6-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline;hydroxide?

5-[[5-[3-(3-chloro-5-methoxyphenyl)-5-nitrosophenyl]-4H-pyrazol-2-ium-3-yl]sulfanylmethyl]-1H-1,2,4-triazole;5-[5-(3,5-dichlorophenyl)furan-2-yl]-3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazole;5-(5-naphthalen-2-ylfuran-2-yl)-3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazole;5-[5-(3-phenylphenyl)furan-2-yl]-3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazole;3-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]quinoline;6-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]quinoline;6-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline;hydroxide has a molecular weight of 2801.38 g/mol, XLogP of 31.59, 37 rotatable bonds, 8 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[3-(3-chloro-5-methoxyphenyl)-5-nitrosophenyl]-4H-pyrazol-2-ium-3-yl]sulfanylmethyl]-1H-1,2,4-triazole;5-[5-(3,5-dichlorophenyl)furan-2-yl]-3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazole;5-(5-naphthalen-2-ylfuran-2-yl)-3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazole;5-[5-(3-phenylphenyl)furan-2-yl]-3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazole;3-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]quinoline;6-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]quinoline;6-[5-[3-(4H-pyrazol-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]furan-2-yl]-8-(trifluoromethyl)quinoline;hydroxide is sourced from PubChem (CID 162230269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).