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-chloro-N-methyl-2-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2-hydroxy-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

C136H136ClF3N26O16S14 — CID 157239347

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-chloro-N-methyl-2-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2-hydroxy-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

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-chloro-N-methyl-2-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2-hydroxy-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 (PubChem CID 157239347) has the molecular formula C136H136ClF3N26O16S14 and a molecular weight of 2932.13 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-chloro-N-methyl-2-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2-hydroxy-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.

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-chloro-N-methyl-2-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2-hydroxy-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
• PubChem CID: 157239347
• Molecular Formula: C136H136ClF3N26O16S14
• Molecular Weight: 2932.13 g/mol
• Exact Mass: 2928.64
• 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-chloro-N-methyl-2-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2-hydroxy-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
• 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(SCC(=O)Nc2ccccc2)nnc1-c1ccsc1.CN(C(=O)C(Cl)Sc1nnc(-c2ccsc2)n1C)c1ccccc1.O=C(Nc1ccccc1)C(O)SC1=NN=C(c2ccsc2)C1.O=C(Nc1ccccc1)C(Sc1nnc(-c2ccsc2)n1Cc1ccccc1)C(F)(F)F
• InChI: InChI=1S/C25H30N4O5S2.C24H28N4O5S2.C22H17F3N4OS2.C18H17N3OS2.C16H15ClN4OS2.C16H16N4OS2.C15H13N3O2S2/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;1-2-6-16(18(22)19-14-7-4-3-5-8-14)24-17-11-15(20-21-17)13-9-10-23-12-13;1-20(12-6-4-3-5-7-12)15(22)13(17)24-16-19-18-14(21(16)2)11-8-9-23-10-11;1-2-20-15(12-8-9-22-10-12)18-19-16(20)23-11-14(21)17-13-6-4-3-5-7-13;19-14(16-11-4-2-1-3-5-11)15(20)22-13-8-12(17-18-13)10-6-7-21-9-10/h8-16H,1-7H3;7-14H,15H2,1-6H3;1-12,14,18H,13H2,(H,26,30);2-5,7-10,12,16H,1,6,11H2,(H,19,22);3-10,13H,1-2H3;3-10H,2,11H2,1H3,(H,17,21);1-7,9,15,20H,8H2,(H,16,19)
• InChIKey: AVADXDGBRACRCI-UHFFFAOYSA-N
• XLogP: 32.94
• TPSA: 505.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 49
• Rotatable Bonds: 38
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2932.13
LogP ≤ 5	32.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-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-chloro-N-methyl-2-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2-hydroxy-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?

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-chloro-N-methyl-2-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2-hydroxy-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 (CID 157239347) 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-chloro-N-methyl-2-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2-hydroxy-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.

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-chloro-N-methyl-2-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2-hydroxy-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?

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-chloro-N-methyl-2-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2-hydroxy-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 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(SCC(=O)Nc2ccccc2)nnc1-c1ccsc1.CN(C(=O)C(Cl)Sc1nnc(-c2ccsc2)n1C)c1ccccc1.O=C(Nc1ccccc1)C(O)SC1=NN=C(c2ccsc2)C1.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-chloro-N-methyl-2-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2-hydroxy-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?

The InChIKey is AVADXDGBRACRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5S2.C24H28N4O5S2.C22H17F3N4OS2.C18H17N3OS2.C16H15ClN4OS2.C16H16N4OS2.C15H13N3O2S2/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;1-2-6-16(18(22)19-14-7-4-3-5-8-14)24-17-11-15(20-21-17)13-9-10-23-12-13;1-20(12-6-4-3-5-7-12)15(22)13(17)24-16-19-18-14(21(16)2)11-8-9-23-10-11;1-2-20-15(12-8-9-22-10-12)18-19-16(20)23-11-14(21)17-13-6-4-3-5-7-13;19-14(16-11-4-2-1-3-5-11)15(20)22-13-8-12(17-18-13)10-6-7-21-9-10/h8-16H,1-7H3;7-14H,15H2,1-6H3;1-12,14,18H,13H2,(H,26,30);2-5,7-10,12,16H,1,6,11H2,(H,19,22);3-10,13H,1-2H3;3-10H,2,11H2,1H3,(H,17,21);1-7,9,15,20H,8H2,(H,16,19).

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-chloro-N-methyl-2-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2-hydroxy-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?

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-chloro-N-methyl-2-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2-hydroxy-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 has a molecular weight of 2932.13 g/mol, XLogP of 32.94, 38 rotatable bonds, 5 hydrogen bond donors, and 49 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-chloro-N-methyl-2-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2-[(4-ethyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2-hydroxy-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 is sourced from PubChem (CID 157239347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).