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

C126H123F6N27O15S6 — CID 160843684

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

2-[(4-benzyl-5-pyridin-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-pyridin-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-pyridin-3-yl-1,2,4-triazole-4-carboxylate;2-hydroxy-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]pent-4-enamide;3,3,3-trifluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]propanamide (PubChem CID 160843684) has the molecular formula C126H123F6N27O15S6 and a molecular weight of 2561.93 g/mol. Its IUPAC name is 2-[(4-benzyl-5-pyridin-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-pyridin-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-pyridin-3-yl-1,2,4-triazole-4-carboxylate;2-hydroxy-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]pent-4-enamide;3,3,3-trifluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: 2-[(4-benzyl-5-pyridin-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-pyridin-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-pyridin-3-yl-1,2,4-triazole-4-carboxylate;2-hydroxy-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]pent-4-enamide;3,3,3-trifluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]propanamide
• PubChem CID: 160843684
• Molecular Formula: C126H123F6N27O15S6
• Molecular Weight: 2561.93 g/mol
• Exact Mass: 2559.79
• IUPAC Name: 2-[(4-benzyl-5-pyridin-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-pyridin-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-pyridin-3-yl-1,2,4-triazole-4-carboxylate;2-hydroxy-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]pent-4-enamide;3,3,3-trifluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]propanamide
• SMILES: C=CCC(SC1=NN=C(c2cccnc2)C1)C(=O)Nc1ccccc1.CC(C)(C)OC(=O)N(C(=O)CSc1nnc(-c2cccnc2)n1C(=O)OC(C)(C)C)c1ccccc1.CC(Sc1nnc(-c2cccnc2)n1C(=O)OC(C)(C)C)C(=O)N(C(=O)OC(C)(C)C)c1ccccc1.O=C(Nc1ccccc1)C(O)SC1=NN=C(c2cccnc2)C1.O=C(Nc1ccccc1)C(SC1=NN=C(c2cccnc2)C1)C(F)(F)F.O=C(Nc1ccccc1)C(Sc1nnc(-c2cccnc2)n1Cc1ccccc1)C(F)(F)F
• InChI: InChI=1S/C26H31N5O5S.C25H29N5O5S.C23H18F3N5OS.C19H18N4OS.C17H13F3N4OS.C16H14N4O2S/c1-17(21(32)30(19-13-9-8-10-14-19)23(33)35-25(2,3)4)37-22-29-28-20(18-12-11-15-27-16-18)31(22)24(34)36-26(5,6)7;1-24(2,3)34-22(32)29(18-12-8-7-9-13-18)19(31)16-36-21-28-27-20(17-11-10-14-26-15-17)30(21)23(33)35-25(4,5)6;24-23(25,26)19(21(32)28-18-11-5-2-6-12-18)33-22-30-29-20(17-10-7-13-27-14-17)31(22)15-16-8-3-1-4-9-16;1-2-7-17(19(24)21-15-9-4-3-5-10-15)25-18-12-16(22-23-18)14-8-6-11-20-13-14;18-17(19,20)15(16(25)22-12-6-2-1-3-7-12)26-14-9-13(23-24-14)11-5-4-8-21-10-11;21-15(18-12-6-2-1-3-7-12)16(22)23-14-9-13(19-20-14)11-5-4-8-17-10-11/h8-17H,1-7H3;7-15H,16H2,1-6H3;1-14,19H,15H2,(H,28,32);2-6,8-11,13,17H,1,7,12H2,(H,21,24);1-8,10,15H,9H2,(H,22,25);1-8,10,16,22H,9H2,(H,18,21)
• InChIKey: SIIZZMWXHZUKCG-UHFFFAOYSA-N
• XLogP: 25.88
• TPSA: 526.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 42
• Rotatable Bonds: 31
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2561.93
LogP ≤ 5	25.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	42

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-pyridin-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-pyridin-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-pyridin-3-yl-1,2,4-triazole-4-carboxylate;2-hydroxy-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]pent-4-enamide;3,3,3-trifluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]propanamide?

The IUPAC name of 2-[(4-benzyl-5-pyridin-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-pyridin-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-pyridin-3-yl-1,2,4-triazole-4-carboxylate;2-hydroxy-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]pent-4-enamide;3,3,3-trifluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]propanamide (CID 160843684) is 2-[(4-benzyl-5-pyridin-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-pyridin-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-pyridin-3-yl-1,2,4-triazole-4-carboxylate;2-hydroxy-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]pent-4-enamide;3,3,3-trifluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]propanamide.

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

The canonical SMILES for 2-[(4-benzyl-5-pyridin-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-pyridin-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-pyridin-3-yl-1,2,4-triazole-4-carboxylate;2-hydroxy-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]pent-4-enamide;3,3,3-trifluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]propanamide is C=CCC(SC1=NN=C(c2cccnc2)C1)C(=O)Nc1ccccc1.CC(C)(C)OC(=O)N(C(=O)CSc1nnc(-c2cccnc2)n1C(=O)OC(C)(C)C)c1ccccc1.CC(Sc1nnc(-c2cccnc2)n1C(=O)OC(C)(C)C)C(=O)N(C(=O)OC(C)(C)C)c1ccccc1.O=C(Nc1ccccc1)C(O)SC1=NN=C(c2cccnc2)C1.O=C(Nc1ccccc1)C(SC1=NN=C(c2cccnc2)C1)C(F)(F)F.O=C(Nc1ccccc1)C(Sc1nnc(-c2cccnc2)n1Cc1ccccc1)C(F)(F)F.

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

The InChIKey is SIIZZMWXHZUKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O5S.C25H29N5O5S.C23H18F3N5OS.C19H18N4OS.C17H13F3N4OS.C16H14N4O2S/c1-17(21(32)30(19-13-9-8-10-14-19)23(33)35-25(2,3)4)37-22-29-28-20(18-12-11-15-27-16-18)31(22)24(34)36-26(5,6)7;1-24(2,3)34-22(32)29(18-12-8-7-9-13-18)19(31)16-36-21-28-27-20(17-11-10-14-26-15-17)30(21)23(33)35-25(4,5)6;24-23(25,26)19(21(32)28-18-11-5-2-6-12-18)33-22-30-29-20(17-10-7-13-27-14-17)31(22)15-16-8-3-1-4-9-16;1-2-7-17(19(24)21-15-9-4-3-5-10-15)25-18-12-16(22-23-18)14-8-6-11-20-13-14;18-17(19,20)15(16(25)22-12-6-2-1-3-7-12)26-14-9-13(23-24-14)11-5-4-8-21-10-11;21-15(18-12-6-2-1-3-7-12)16(22)23-14-9-13(19-20-14)11-5-4-8-17-10-11/h8-17H,1-7H3;7-15H,16H2,1-6H3;1-14,19H,15H2,(H,28,32);2-6,8-11,13,17H,1,7,12H2,(H,21,24);1-8,10,15H,9H2,(H,22,25);1-8,10,16,22H,9H2,(H,18,21).

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

2-[(4-benzyl-5-pyridin-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-pyridin-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-pyridin-3-yl-1,2,4-triazole-4-carboxylate;2-hydroxy-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]pent-4-enamide;3,3,3-trifluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]propanamide has a molecular weight of 2561.93 g/mol, XLogP of 25.88, 31 rotatable bonds, 5 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-benzyl-5-pyridin-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-pyridin-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-pyridin-3-yl-1,2,4-triazole-4-carboxylate;2-hydroxy-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]pent-4-enamide;3,3,3-trifluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 160843684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).