2-[(4-benzyl-5-phenyl-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-phenyl-1,2,4-triazole-4-carboxylate;2-chloro-N-methyl-N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]acetamide;2-[[5-(2,4-difluorophenyl)-4H-pyrazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[5-(2-fluorophenyl)-4H-pyrazol-3-yl]sulfanyl]-N-phenylacetamide;2-hydroxy-N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]pent-4-enamide;3,3,3-trifluoro-N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]propanamide

C157H140ClF9N26O13S8 — CID 160653196

About 2-[(4-benzyl-5-phenyl-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-phenyl-1,2,4-triazole-4-carboxylate;2-chloro-N-methyl-N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]acetamide;2-[[5-(2,4-difluorophenyl)-4H-pyrazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[5-(2-fluorophenyl)-4H-pyrazol-3-yl]sulfanyl]-N-phenylacetamide;2-hydroxy-N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]pent-4-enamide;3,3,3-trifluoro-N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]propanamide

2-[(4-benzyl-5-phenyl-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-phenyl-1,2,4-triazole-4-carboxylate;2-chloro-N-methyl-N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]acetamide;2-[[5-(2,4-difluorophenyl)-4H-pyrazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[5-(2-fluorophenyl)-4H-pyrazol-3-yl]sulfanyl]-N-phenylacetamide;2-hydroxy-N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]pent-4-enamide;3,3,3-trifluoro-N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]propanamide (PubChem CID 160653196) has the molecular formula C157H140ClF9N26O13S8 and a molecular weight of 3061.99 g/mol. Its IUPAC name is 2-[(4-benzyl-5-phenyl-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-phenyl-1,2,4-triazole-4-carboxylate;2-chloro-N-methyl-N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]acetamide;2-[[5-(2,4-difluorophenyl)-4H-pyrazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[5-(2-fluorophenyl)-4H-pyrazol-3-yl]sulfanyl]-N-phenylacetamide;2-hydroxy-N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]pent-4-enamide;3,3,3-trifluoro-N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: 2-[(4-benzyl-5-phenyl-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-phenyl-1,2,4-triazole-4-carboxylate;2-chloro-N-methyl-N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]acetamide;2-[[5-(2,4-difluorophenyl)-4H-pyrazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[5-(2-fluorophenyl)-4H-pyrazol-3-yl]sulfanyl]-N-phenylacetamide;2-hydroxy-N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]pent-4-enamide;3,3,3-trifluoro-N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]propanamide
• PubChem CID: 160653196
• Molecular Formula: C157H140ClF9N26O13S8
• Molecular Weight: 3061.99 g/mol
• Exact Mass: 3058.84
• IUPAC Name: 2-[(4-benzyl-5-phenyl-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-phenyl-1,2,4-triazole-4-carboxylate;2-chloro-N-methyl-N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]acetamide;2-[[5-(2,4-difluorophenyl)-4H-pyrazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[5-(2-fluorophenyl)-4H-pyrazol-3-yl]sulfanyl]-N-phenylacetamide;2-hydroxy-N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]pent-4-enamide;3,3,3-trifluoro-N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]propanamide
• SMILES: C=CCC(SC1=NN=C(c2ccccc2)C1)C(=O)Nc1ccccc1.CC(C)(C)OC(=O)N(C(=O)CSc1nnc(-c2ccccc2)n1C(=O)OC(C)(C)C)c1ccccc1.CN(C(=O)C(Cl)SC1=NN=C(c2ccccc2)C1)c1ccccc1.O=C(CSC1=NN=C(c2ccc(F)cc2F)C1)Nc1ccccc1.O=C(CSC1=NN=C(c2ccccc2F)C1)Nc1ccccc1.O=C(Nc1ccccc1)C(O)SC1=NN=C(c2ccccc2)C1.O=C(Nc1ccccc1)C(SC1=NN=C(c2ccccc2)C1)C(F)(F)F.O=C(Nc1ccccc1)C(Sc1nnc(-c2ccccc2)n1Cc1ccccc1)C(F)(F)F
• InChI: InChI=1S/C26H30N4O5S.C24H19F3N4OS.C20H19N3OS.C18H16ClN3OS.C18H14F3N3OS.C17H13F2N3OS.C17H14FN3OS.C17H15N3O2S/c1-25(2,3)34-23(32)29(19-15-11-8-12-16-19)20(31)17-36-22-28-27-21(18-13-9-7-10-14-18)30(22)24(33)35-26(4,5)6;25-24(26,27)20(22(32)28-19-14-8-3-9-15-19)33-23-30-29-21(18-12-6-2-7-13-18)31(23)16-17-10-4-1-5-11-17;1-2-9-18(20(24)21-16-12-7-4-8-13-16)25-19-14-17(22-23-19)15-10-5-3-6-11-15;1-22(14-10-6-3-7-11-14)18(23)17(19)24-16-12-15(20-21-16)13-8-4-2-5-9-13;19-18(20,21)16(17(25)22-13-9-5-2-6-10-13)26-15-11-14(23-24-15)12-7-3-1-4-8-12;18-11-6-7-13(14(19)8-11)15-9-17(22-21-15)24-10-16(23)20-12-4-2-1-3-5-12;18-14-9-5-4-8-13(14)15-10-17(21-20-15)23-11-16(22)19-12-6-2-1-3-7-12;21-16(18-13-9-5-2-6-10-13)17(22)23-15-11-14(19-20-15)12-7-3-1-4-8-12/h7-16H,17H2,1-6H3;1-15,20H,16H2,(H,28,32);2-8,10-13,18H,1,9,14H2,(H,21,24);2-11,17H,12H2,1H3;1-10,16H,11H2,(H,22,25);1-8H,9-10H2,(H,20,23);1-9H,10-11H2,(H,19,22);1-10,17,22H,11H2,(H,18,21)
• InChIKey: RKRORNPOSIJYGH-UHFFFAOYSA-N
• XLogP: 35.03
• TPSA: 497.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 39
• Rotatable Bonds: 38
• Heavy Atoms: 214
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3061.99
LogP ≤ 5	35.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'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-phenyl-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-phenyl-1,2,4-triazole-4-carboxylate;2-chloro-N-methyl-N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]acetamide;2-[[5-(2,4-difluorophenyl)-4H-pyrazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[5-(2-fluorophenyl)-4H-pyrazol-3-yl]sulfanyl]-N-phenylacetamide;2-hydroxy-N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]pent-4-enamide;3,3,3-trifluoro-N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]propanamide?

The IUPAC name of 2-[(4-benzyl-5-phenyl-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-phenyl-1,2,4-triazole-4-carboxylate;2-chloro-N-methyl-N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]acetamide;2-[[5-(2,4-difluorophenyl)-4H-pyrazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[5-(2-fluorophenyl)-4H-pyrazol-3-yl]sulfanyl]-N-phenylacetamide;2-hydroxy-N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]pent-4-enamide;3,3,3-trifluoro-N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]propanamide (CID 160653196) is 2-[(4-benzyl-5-phenyl-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-phenyl-1,2,4-triazole-4-carboxylate;2-chloro-N-methyl-N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]acetamide;2-[[5-(2,4-difluorophenyl)-4H-pyrazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[5-(2-fluorophenyl)-4H-pyrazol-3-yl]sulfanyl]-N-phenylacetamide;2-hydroxy-N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]pent-4-enamide;3,3,3-trifluoro-N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]propanamide.

What is the SMILES notation for 2-[(4-benzyl-5-phenyl-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-phenyl-1,2,4-triazole-4-carboxylate;2-chloro-N-methyl-N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]acetamide;2-[[5-(2,4-difluorophenyl)-4H-pyrazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[5-(2-fluorophenyl)-4H-pyrazol-3-yl]sulfanyl]-N-phenylacetamide;2-hydroxy-N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]pent-4-enamide;3,3,3-trifluoro-N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]propanamide?

The canonical SMILES for 2-[(4-benzyl-5-phenyl-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-phenyl-1,2,4-triazole-4-carboxylate;2-chloro-N-methyl-N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]acetamide;2-[[5-(2,4-difluorophenyl)-4H-pyrazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[5-(2-fluorophenyl)-4H-pyrazol-3-yl]sulfanyl]-N-phenylacetamide;2-hydroxy-N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]pent-4-enamide;3,3,3-trifluoro-N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]propanamide is C=CCC(SC1=NN=C(c2ccccc2)C1)C(=O)Nc1ccccc1.CC(C)(C)OC(=O)N(C(=O)CSc1nnc(-c2ccccc2)n1C(=O)OC(C)(C)C)c1ccccc1.CN(C(=O)C(Cl)SC1=NN=C(c2ccccc2)C1)c1ccccc1.O=C(CSC1=NN=C(c2ccc(F)cc2F)C1)Nc1ccccc1.O=C(CSC1=NN=C(c2ccccc2F)C1)Nc1ccccc1.O=C(Nc1ccccc1)C(O)SC1=NN=C(c2ccccc2)C1.O=C(Nc1ccccc1)C(SC1=NN=C(c2ccccc2)C1)C(F)(F)F.O=C(Nc1ccccc1)C(Sc1nnc(-c2ccccc2)n1Cc1ccccc1)C(F)(F)F.

What is the InChIKey of 2-[(4-benzyl-5-phenyl-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-phenyl-1,2,4-triazole-4-carboxylate;2-chloro-N-methyl-N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]acetamide;2-[[5-(2,4-difluorophenyl)-4H-pyrazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[5-(2-fluorophenyl)-4H-pyrazol-3-yl]sulfanyl]-N-phenylacetamide;2-hydroxy-N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]pent-4-enamide;3,3,3-trifluoro-N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]propanamide?

The InChIKey is RKRORNPOSIJYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5S.C24H19F3N4OS.C20H19N3OS.C18H16ClN3OS.C18H14F3N3OS.C17H13F2N3OS.C17H14FN3OS.C17H15N3O2S/c1-25(2,3)34-23(32)29(19-15-11-8-12-16-19)20(31)17-36-22-28-27-21(18-13-9-7-10-14-18)30(22)24(33)35-26(4,5)6;25-24(26,27)20(22(32)28-19-14-8-3-9-15-19)33-23-30-29-21(18-12-6-2-7-13-18)31(23)16-17-10-4-1-5-11-17;1-2-9-18(20(24)21-16-12-7-4-8-13-16)25-19-14-17(22-23-19)15-10-5-3-6-11-15;1-22(14-10-6-3-7-11-14)18(23)17(19)24-16-12-15(20-21-16)13-8-4-2-5-9-13;19-18(20,21)16(17(25)22-13-9-5-2-6-10-13)26-15-11-14(23-24-15)12-7-3-1-4-8-12;18-11-6-7-13(14(19)8-11)15-9-17(22-21-15)24-10-16(23)20-12-4-2-1-3-5-12;18-14-9-5-4-8-13(14)15-10-17(21-20-15)23-11-16(22)19-12-6-2-1-3-7-12;21-16(18-13-9-5-2-6-10-13)17(22)23-15-11-14(19-20-15)12-7-3-1-4-8-12/h7-16H,17H2,1-6H3;1-15,20H,16H2,(H,28,32);2-8,10-13,18H,1,9,14H2,(H,21,24);2-11,17H,12H2,1H3;1-10,16H,11H2,(H,22,25);1-8H,9-10H2,(H,20,23);1-9H,10-11H2,(H,19,22);1-10,17,22H,11H2,(H,18,21).

What are the key properties of 2-[(4-benzyl-5-phenyl-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-phenyl-1,2,4-triazole-4-carboxylate;2-chloro-N-methyl-N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]acetamide;2-[[5-(2,4-difluorophenyl)-4H-pyrazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[5-(2-fluorophenyl)-4H-pyrazol-3-yl]sulfanyl]-N-phenylacetamide;2-hydroxy-N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]pent-4-enamide;3,3,3-trifluoro-N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]propanamide?

2-[(4-benzyl-5-phenyl-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-phenyl-1,2,4-triazole-4-carboxylate;2-chloro-N-methyl-N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]acetamide;2-[[5-(2,4-difluorophenyl)-4H-pyrazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[5-(2-fluorophenyl)-4H-pyrazol-3-yl]sulfanyl]-N-phenylacetamide;2-hydroxy-N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]pent-4-enamide;3,3,3-trifluoro-N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]propanamide has a molecular weight of 3061.99 g/mol, XLogP of 35.03, 38 rotatable bonds, 7 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-benzyl-5-phenyl-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-phenyl-1,2,4-triazole-4-carboxylate;2-chloro-N-methyl-N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]acetamide;2-[[5-(2,4-difluorophenyl)-4H-pyrazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[5-(2-fluorophenyl)-4H-pyrazol-3-yl]sulfanyl]-N-phenylacetamide;2-hydroxy-N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]pent-4-enamide;3,3,3-trifluoro-N-phenyl-2-[(5-phenyl-4H-pyrazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 160653196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).