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

C126H131F3N22O17S12 — CID 159619572

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

2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoro-N-phenylpropanamide;tert-butyl 3-(1-anilino-1-oxopentan-2-yl)sulfanyl-5-thiophen-2-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-oxoethyl]sulfanyl-5-thiophen-2-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-2-yl-1,2,4-triazole-4-carboxylate;2-hydroxy-N-phenyl-2-[(5-thiophen-2-yl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-phenyl-2-[(5-thiophen-2-yl-4H-pyrazol-3-yl)sulfanyl]pent-4-enamide (PubChem CID 159619572) has the molecular formula C126H131F3N22O17S12 and a molecular weight of 2667.37 g/mol. Its IUPAC name is 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoro-N-phenylpropanamide;tert-butyl 3-(1-anilino-1-oxopentan-2-yl)sulfanyl-5-thiophen-2-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-oxoethyl]sulfanyl-5-thiophen-2-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-2-yl-1,2,4-triazole-4-carboxylate;2-hydroxy-N-phenyl-2-[(5-thiophen-2-yl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-phenyl-2-[(5-thiophen-2-yl-4H-pyrazol-3-yl)sulfanyl]pent-4-enamide.

Molecular Properties

• Compound Name: 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoro-N-phenylpropanamide;tert-butyl 3-(1-anilino-1-oxopentan-2-yl)sulfanyl-5-thiophen-2-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-oxoethyl]sulfanyl-5-thiophen-2-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-2-yl-1,2,4-triazole-4-carboxylate;2-hydroxy-N-phenyl-2-[(5-thiophen-2-yl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-phenyl-2-[(5-thiophen-2-yl-4H-pyrazol-3-yl)sulfanyl]pent-4-enamide
• PubChem CID: 159619572
• Molecular Formula: C126H131F3N22O17S12
• Molecular Weight: 2667.37 g/mol
• Exact Mass: 2664.67
• IUPAC Name: 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoro-N-phenylpropanamide;tert-butyl 3-(1-anilino-1-oxopentan-2-yl)sulfanyl-5-thiophen-2-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-oxoethyl]sulfanyl-5-thiophen-2-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-2-yl-1,2,4-triazole-4-carboxylate;2-hydroxy-N-phenyl-2-[(5-thiophen-2-yl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-phenyl-2-[(5-thiophen-2-yl-4H-pyrazol-3-yl)sulfanyl]pent-4-enamide
• SMILES: C=CCC(SC1=NN=C(c2cccs2)C1)C(=O)Nc1ccccc1.CC(C)(C)OC(=O)N(C(=O)CSc1nnc(-c2cccs2)n1C(=O)OC(C)(C)C)c1ccccc1.CC(Sc1nnc(-c2cccs2)n1C(=O)OC(C)(C)C)C(=O)N(C(=O)OC(C)(C)C)c1ccccc1.CCCC(Sc1nnc(-c2cccs2)n1C(=O)OC(C)(C)C)C(=O)Nc1ccccc1.O=C(Nc1ccccc1)C(O)SC1=NN=C(c2cccs2)C1.O=C(Nc1ccccc1)C(Sc1nnc(-c2cccs2)n1Cc1ccccc1)C(F)(F)F
• InChI: InChI=1S/C25H30N4O5S2.C24H28N4O5S2.C22H17F3N4OS2.C22H26N4O3S2.C18H17N3OS2.C15H13N3O2S2/c1-16(20(30)28(17-12-9-8-10-13-17)22(31)33-24(2,3)4)36-21-27-26-19(18-14-11-15-35-18)29(21)23(32)34-25(5,6)7;1-23(2,3)32-21(30)27(16-11-8-7-9-12-16)18(29)15-35-20-26-25-19(17-13-10-14-34-17)28(20)22(31)33-24(4,5)6;23-22(24,25)18(20(30)26-16-10-5-2-6-11-16)32-21-28-27-19(17-12-7-13-31-17)29(21)14-15-8-3-1-4-9-15;1-5-10-17(19(27)23-15-11-7-6-8-12-15)31-20-25-24-18(16-13-9-14-30-16)26(20)21(28)29-22(2,3)4;1-2-7-16(18(22)19-13-8-4-3-5-9-13)24-17-12-14(20-21-17)15-10-6-11-23-15;19-14(16-10-5-2-1-3-6-10)15(20)22-13-9-11(17-18-13)12-7-4-8-21-12/h8-16H,1-7H3;7-14H,15H2,1-6H3;1-13,18H,14H2,(H,26,30);6-9,11-14,17H,5,10H2,1-4H3,(H,23,27);2-6,8-11,16H,1,7,12H2,(H,19,22);1-8,15,20H,9H2,(H,16,19)
• InChIKey: MNSJGKYBVRTHLR-UHFFFAOYSA-N
• XLogP: 31.01
• TPSA: 481.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 45
• Rotatable Bonds: 34
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2667.37
LogP ≤ 5	31.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoro-N-phenylpropanamide;tert-butyl 3-(1-anilino-1-oxopentan-2-yl)sulfanyl-5-thiophen-2-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-oxoethyl]sulfanyl-5-thiophen-2-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-2-yl-1,2,4-triazole-4-carboxylate;2-hydroxy-N-phenyl-2-[(5-thiophen-2-yl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-phenyl-2-[(5-thiophen-2-yl-4H-pyrazol-3-yl)sulfanyl]pent-4-enamide (CID 159619572) is 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoro-N-phenylpropanamide;tert-butyl 3-(1-anilino-1-oxopentan-2-yl)sulfanyl-5-thiophen-2-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-oxoethyl]sulfanyl-5-thiophen-2-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-2-yl-1,2,4-triazole-4-carboxylate;2-hydroxy-N-phenyl-2-[(5-thiophen-2-yl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-phenyl-2-[(5-thiophen-2-yl-4H-pyrazol-3-yl)sulfanyl]pent-4-enamide.

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

The canonical SMILES for 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoro-N-phenylpropanamide;tert-butyl 3-(1-anilino-1-oxopentan-2-yl)sulfanyl-5-thiophen-2-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-oxoethyl]sulfanyl-5-thiophen-2-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-2-yl-1,2,4-triazole-4-carboxylate;2-hydroxy-N-phenyl-2-[(5-thiophen-2-yl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-phenyl-2-[(5-thiophen-2-yl-4H-pyrazol-3-yl)sulfanyl]pent-4-enamide is C=CCC(SC1=NN=C(c2cccs2)C1)C(=O)Nc1ccccc1.CC(C)(C)OC(=O)N(C(=O)CSc1nnc(-c2cccs2)n1C(=O)OC(C)(C)C)c1ccccc1.CC(Sc1nnc(-c2cccs2)n1C(=O)OC(C)(C)C)C(=O)N(C(=O)OC(C)(C)C)c1ccccc1.CCCC(Sc1nnc(-c2cccs2)n1C(=O)OC(C)(C)C)C(=O)Nc1ccccc1.O=C(Nc1ccccc1)C(O)SC1=NN=C(c2cccs2)C1.O=C(Nc1ccccc1)C(Sc1nnc(-c2cccs2)n1Cc1ccccc1)C(F)(F)F.

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

The InChIKey is MNSJGKYBVRTHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5S2.C24H28N4O5S2.C22H17F3N4OS2.C22H26N4O3S2.C18H17N3OS2.C15H13N3O2S2/c1-16(20(30)28(17-12-9-8-10-13-17)22(31)33-24(2,3)4)36-21-27-26-19(18-14-11-15-35-18)29(21)23(32)34-25(5,6)7;1-23(2,3)32-21(30)27(16-11-8-7-9-12-16)18(29)15-35-20-26-25-19(17-13-10-14-34-17)28(20)22(31)33-24(4,5)6;23-22(24,25)18(20(30)26-16-10-5-2-6-11-16)32-21-28-27-19(17-12-7-13-31-17)29(21)14-15-8-3-1-4-9-15;1-5-10-17(19(27)23-15-11-7-6-8-12-15)31-20-25-24-18(16-13-9-14-30-16)26(20)21(28)29-22(2,3)4;1-2-7-16(18(22)19-13-8-4-3-5-9-13)24-17-12-14(20-21-17)15-10-6-11-23-15;19-14(16-10-5-2-1-3-6-10)15(20)22-13-9-11(17-18-13)12-7-4-8-21-12/h8-16H,1-7H3;7-14H,15H2,1-6H3;1-13,18H,14H2,(H,26,30);6-9,11-14,17H,5,10H2,1-4H3,(H,23,27);2-6,8-11,16H,1,7,12H2,(H,19,22);1-8,15,20H,9H2,(H,16,19).

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

2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoro-N-phenylpropanamide;tert-butyl 3-(1-anilino-1-oxopentan-2-yl)sulfanyl-5-thiophen-2-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-oxoethyl]sulfanyl-5-thiophen-2-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-2-yl-1,2,4-triazole-4-carboxylate;2-hydroxy-N-phenyl-2-[(5-thiophen-2-yl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-phenyl-2-[(5-thiophen-2-yl-4H-pyrazol-3-yl)sulfanyl]pent-4-enamide has a molecular weight of 2667.37 g/mol, XLogP of 31.01, 34 rotatable bonds, 5 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoro-N-phenylpropanamide;tert-butyl 3-(1-anilino-1-oxopentan-2-yl)sulfanyl-5-thiophen-2-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-oxoethyl]sulfanyl-5-thiophen-2-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-2-yl-1,2,4-triazole-4-carboxylate;2-hydroxy-N-phenyl-2-[(5-thiophen-2-yl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-phenyl-2-[(5-thiophen-2-yl-4H-pyrazol-3-yl)sulfanyl]pent-4-enamide is sourced from PubChem (CID 159619572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).