2-[(4-benzyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoro-N-phenylpropanamide;tert-butyl 3-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-oxoethyl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-1-oxopropan-2-yl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;2-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-methoxy-N-phenylpropanamide;bis(2-fluoro-N-phenyl-2-[(5-thiophen-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide);N-phenyl-2-[(5-thiophen-3-yl-4H-pyrazol-3-yl)sulfanyl]pent-4-enamide;3,3,3-trifluoro-N-phenyl-2-[(5-thiophen-3-yl-4H-pyrazol-3-yl)sulfanyl]propanamide

C153H148F8N28O17S16 — CID 158727225

About 2-[(4-benzyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoro-N-phenylpropanamide;tert-butyl 3-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-oxoethyl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-1-oxopropan-2-yl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;2-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-methoxy-N-phenylpropanamide;bis(2-fluoro-N-phenyl-2-[(5-thiophen-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide);N-phenyl-2-[(5-thiophen-3-yl-4H-pyrazol-3-yl)sulfanyl]pent-4-enamide;3,3,3-trifluoro-N-phenyl-2-[(5-thiophen-3-yl-4H-pyrazol-3-yl)sulfanyl]propanamide

2-[(4-benzyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoro-N-phenylpropanamide;tert-butyl 3-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-oxoethyl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-1-oxopropan-2-yl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;2-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-methoxy-N-phenylpropanamide;bis(2-fluoro-N-phenyl-2-[(5-thiophen-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide);N-phenyl-2-[(5-thiophen-3-yl-4H-pyrazol-3-yl)sulfanyl]pent-4-enamide;3,3,3-trifluoro-N-phenyl-2-[(5-thiophen-3-yl-4H-pyrazol-3-yl)sulfanyl]propanamide (PubChem CID 158727225) has the molecular formula C153H148F8N28O17S16 and a molecular weight of 3316.10 g/mol. Its IUPAC name is 2-[(4-benzyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoro-N-phenylpropanamide;tert-butyl 3-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-oxoethyl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-1-oxopropan-2-yl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;2-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-methoxy-N-phenylpropanamide;bis(2-fluoro-N-phenyl-2-[(5-thiophen-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide);N-phenyl-2-[(5-thiophen-3-yl-4H-pyrazol-3-yl)sulfanyl]pent-4-enamide;3,3,3-trifluoro-N-phenyl-2-[(5-thiophen-3-yl-4H-pyrazol-3-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: 2-[(4-benzyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoro-N-phenylpropanamide;tert-butyl 3-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-oxoethyl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-1-oxopropan-2-yl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;2-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-methoxy-N-phenylpropanamide;bis(2-fluoro-N-phenyl-2-[(5-thiophen-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide);N-phenyl-2-[(5-thiophen-3-yl-4H-pyrazol-3-yl)sulfanyl]pent-4-enamide;3,3,3-trifluoro-N-phenyl-2-[(5-thiophen-3-yl-4H-pyrazol-3-yl)sulfanyl]propanamide
• PubChem CID: 158727225
• Molecular Formula: C153H148F8N28O17S16
• Molecular Weight: 3316.10 g/mol
• Exact Mass: 3312.70
• IUPAC Name: 2-[(4-benzyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoro-N-phenylpropanamide;tert-butyl 3-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-oxoethyl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-1-oxopropan-2-yl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;2-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-methoxy-N-phenylpropanamide;bis(2-fluoro-N-phenyl-2-[(5-thiophen-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide);N-phenyl-2-[(5-thiophen-3-yl-4H-pyrazol-3-yl)sulfanyl]pent-4-enamide;3,3,3-trifluoro-N-phenyl-2-[(5-thiophen-3-yl-4H-pyrazol-3-yl)sulfanyl]propanamide
• SMILES: C=CCC(SC1=NN=C(c2ccsc2)C1)C(=O)Nc1ccccc1.CC(C)(C)OC(=O)N(C(=O)CSc1nnc(-c2ccsc2)n1C(=O)OC(C)(C)C)c1ccccc1.CC(Sc1nnc(-c2ccsc2)n1C(=O)OC(C)(C)C)C(=O)N(C(=O)OC(C)(C)C)c1ccccc1.CCn1c(SC(COC)C(=O)Nc2ccccc2)nnc1-c1ccsc1.O=C(Nc1ccccc1)C(F)SC1=NN=C(c2ccsc2)C1.O=C(Nc1ccccc1)C(F)SC1=NN=C(c2ccsc2)C1.O=C(Nc1ccccc1)C(SC1=NN=C(c2ccsc2)C1)C(F)(F)F.O=C(Nc1ccccc1)C(Sc1nnc(-c2ccsc2)n1Cc1ccccc1)C(F)(F)F
• InChI: InChI=1S/C25H30N4O5S2.C24H28N4O5S2.C22H17F3N4OS2.C18H20N4O2S2.C18H17N3OS2.C16H12F3N3OS2.2C15H12FN3OS2/c1-16(20(30)28(18-11-9-8-10-12-18)22(31)33-24(2,3)4)36-21-27-26-19(17-13-14-35-15-17)29(21)23(32)34-25(5,6)7;1-23(2,3)32-21(30)27(17-10-8-7-9-11-17)18(29)15-35-20-26-25-19(16-12-13-34-14-16)28(20)22(31)33-24(4,5)6;23-22(24,25)18(20(30)26-17-9-5-2-6-10-17)32-21-28-27-19(16-11-12-31-14-16)29(21)13-15-7-3-1-4-8-15;1-3-22-16(13-9-10-25-12-13)20-21-18(22)26-15(11-24-2)17(23)19-14-7-5-4-6-8-14;1-2-6-16(18(22)19-14-7-4-3-5-8-14)24-17-11-15(20-21-17)13-9-10-23-12-13;17-16(18,19)14(15(23)20-11-4-2-1-3-5-11)25-13-8-12(21-22-13)10-6-7-24-9-10;2*16-14(15(20)17-11-4-2-1-3-5-11)22-13-8-12(18-19-13)10-6-7-21-9-10/h8-16H,1-7H3;7-14H,15H2,1-6H3;1-12,14,18H,13H2,(H,26,30);4-10,12,15H,3,11H2,1-2H3,(H,19,23);2-5,7-10,12,16H,1,6,11H2,(H,19,22);1-7,9,14H,8H2,(H,20,23);2*1-7,9,14H,8H2,(H,17,20)
• InChIKey: IKQUHGCGLGZAAB-UHFFFAOYSA-N
• XLogP: 38.55
• TPSA: 551.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 53
• Rotatable Bonds: 43
• Heavy Atoms: 222
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3316.10
LogP ≤ 5	38.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	53

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoro-N-phenylpropanamide;tert-butyl 3-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-oxoethyl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-1-oxopropan-2-yl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;2-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-methoxy-N-phenylpropanamide;bis(2-fluoro-N-phenyl-2-[(5-thiophen-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide);N-phenyl-2-[(5-thiophen-3-yl-4H-pyrazol-3-yl)sulfanyl]pent-4-enamide;3,3,3-trifluoro-N-phenyl-2-[(5-thiophen-3-yl-4H-pyrazol-3-yl)sulfanyl]propanamide?

The IUPAC name of 2-[(4-benzyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoro-N-phenylpropanamide;tert-butyl 3-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-oxoethyl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-1-oxopropan-2-yl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;2-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-methoxy-N-phenylpropanamide;bis(2-fluoro-N-phenyl-2-[(5-thiophen-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide);N-phenyl-2-[(5-thiophen-3-yl-4H-pyrazol-3-yl)sulfanyl]pent-4-enamide;3,3,3-trifluoro-N-phenyl-2-[(5-thiophen-3-yl-4H-pyrazol-3-yl)sulfanyl]propanamide (CID 158727225) is 2-[(4-benzyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoro-N-phenylpropanamide;tert-butyl 3-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-oxoethyl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-1-oxopropan-2-yl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;2-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-methoxy-N-phenylpropanamide;bis(2-fluoro-N-phenyl-2-[(5-thiophen-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide);N-phenyl-2-[(5-thiophen-3-yl-4H-pyrazol-3-yl)sulfanyl]pent-4-enamide;3,3,3-trifluoro-N-phenyl-2-[(5-thiophen-3-yl-4H-pyrazol-3-yl)sulfanyl]propanamide.

What is the SMILES notation for 2-[(4-benzyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoro-N-phenylpropanamide;tert-butyl 3-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-oxoethyl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-1-oxopropan-2-yl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;2-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-methoxy-N-phenylpropanamide;bis(2-fluoro-N-phenyl-2-[(5-thiophen-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide);N-phenyl-2-[(5-thiophen-3-yl-4H-pyrazol-3-yl)sulfanyl]pent-4-enamide;3,3,3-trifluoro-N-phenyl-2-[(5-thiophen-3-yl-4H-pyrazol-3-yl)sulfanyl]propanamide?

The canonical SMILES for 2-[(4-benzyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoro-N-phenylpropanamide;tert-butyl 3-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-oxoethyl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-1-oxopropan-2-yl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;2-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-methoxy-N-phenylpropanamide;bis(2-fluoro-N-phenyl-2-[(5-thiophen-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide);N-phenyl-2-[(5-thiophen-3-yl-4H-pyrazol-3-yl)sulfanyl]pent-4-enamide;3,3,3-trifluoro-N-phenyl-2-[(5-thiophen-3-yl-4H-pyrazol-3-yl)sulfanyl]propanamide is C=CCC(SC1=NN=C(c2ccsc2)C1)C(=O)Nc1ccccc1.CC(C)(C)OC(=O)N(C(=O)CSc1nnc(-c2ccsc2)n1C(=O)OC(C)(C)C)c1ccccc1.CC(Sc1nnc(-c2ccsc2)n1C(=O)OC(C)(C)C)C(=O)N(C(=O)OC(C)(C)C)c1ccccc1.CCn1c(SC(COC)C(=O)Nc2ccccc2)nnc1-c1ccsc1.O=C(Nc1ccccc1)C(F)SC1=NN=C(c2ccsc2)C1.O=C(Nc1ccccc1)C(F)SC1=NN=C(c2ccsc2)C1.O=C(Nc1ccccc1)C(SC1=NN=C(c2ccsc2)C1)C(F)(F)F.O=C(Nc1ccccc1)C(Sc1nnc(-c2ccsc2)n1Cc1ccccc1)C(F)(F)F.

What is the InChIKey of 2-[(4-benzyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoro-N-phenylpropanamide;tert-butyl 3-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-oxoethyl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-1-oxopropan-2-yl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;2-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-methoxy-N-phenylpropanamide;bis(2-fluoro-N-phenyl-2-[(5-thiophen-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide);N-phenyl-2-[(5-thiophen-3-yl-4H-pyrazol-3-yl)sulfanyl]pent-4-enamide;3,3,3-trifluoro-N-phenyl-2-[(5-thiophen-3-yl-4H-pyrazol-3-yl)sulfanyl]propanamide?

The InChIKey is IKQUHGCGLGZAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5S2.C24H28N4O5S2.C22H17F3N4OS2.C18H20N4O2S2.C18H17N3OS2.C16H12F3N3OS2.2C15H12FN3OS2/c1-16(20(30)28(18-11-9-8-10-12-18)22(31)33-24(2,3)4)36-21-27-26-19(17-13-14-35-15-17)29(21)23(32)34-25(5,6)7;1-23(2,3)32-21(30)27(17-10-8-7-9-11-17)18(29)15-35-20-26-25-19(16-12-13-34-14-16)28(20)22(31)33-24(4,5)6;23-22(24,25)18(20(30)26-17-9-5-2-6-10-17)32-21-28-27-19(16-11-12-31-14-16)29(21)13-15-7-3-1-4-8-15;1-3-22-16(13-9-10-25-12-13)20-21-18(22)26-15(11-24-2)17(23)19-14-7-5-4-6-8-14;1-2-6-16(18(22)19-14-7-4-3-5-8-14)24-17-11-15(20-21-17)13-9-10-23-12-13;17-16(18,19)14(15(23)20-11-4-2-1-3-5-11)25-13-8-12(21-22-13)10-6-7-24-9-10;2*16-14(15(20)17-11-4-2-1-3-5-11)22-13-8-12(18-19-13)10-6-7-21-9-10/h8-16H,1-7H3;7-14H,15H2,1-6H3;1-12,14,18H,13H2,(H,26,30);4-10,12,15H,3,11H2,1-2H3,(H,19,23);2-5,7-10,12,16H,1,6,11H2,(H,19,22);1-7,9,14H,8H2,(H,20,23);2*1-7,9,14H,8H2,(H,17,20).

What are the key properties of 2-[(4-benzyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoro-N-phenylpropanamide;tert-butyl 3-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-oxoethyl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-1-oxopropan-2-yl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;2-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-methoxy-N-phenylpropanamide;bis(2-fluoro-N-phenyl-2-[(5-thiophen-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide);N-phenyl-2-[(5-thiophen-3-yl-4H-pyrazol-3-yl)sulfanyl]pent-4-enamide;3,3,3-trifluoro-N-phenyl-2-[(5-thiophen-3-yl-4H-pyrazol-3-yl)sulfanyl]propanamide?

2-[(4-benzyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoro-N-phenylpropanamide;tert-butyl 3-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-oxoethyl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-1-oxopropan-2-yl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;2-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-methoxy-N-phenylpropanamide;bis(2-fluoro-N-phenyl-2-[(5-thiophen-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide);N-phenyl-2-[(5-thiophen-3-yl-4H-pyrazol-3-yl)sulfanyl]pent-4-enamide;3,3,3-trifluoro-N-phenyl-2-[(5-thiophen-3-yl-4H-pyrazol-3-yl)sulfanyl]propanamide has a molecular weight of 3316.10 g/mol, XLogP of 38.55, 43 rotatable bonds, 6 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-benzyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoro-N-phenylpropanamide;tert-butyl 3-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-oxoethyl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-1-oxopropan-2-yl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;2-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-methoxy-N-phenylpropanamide;bis(2-fluoro-N-phenyl-2-[(5-thiophen-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide);N-phenyl-2-[(5-thiophen-3-yl-4H-pyrazol-3-yl)sulfanyl]pent-4-enamide;3,3,3-trifluoro-N-phenyl-2-[(5-thiophen-3-yl-4H-pyrazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 158727225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).