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;2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-methoxy-N-phenylpropanamide;2-fluoro-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;bis(2-fluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide);N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide;3,3,3-trifluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]propanamide

C151H140F9N37O13S8 — CID 159305646

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;2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-methoxy-N-phenylpropanamide;2-fluoro-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;bis(2-fluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide);N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide;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;2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-methoxy-N-phenylpropanamide;2-fluoro-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;bis(2-fluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide);N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide;3,3,3-trifluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]propanamide (PubChem CID 159305646) has the molecular formula C151H140F9N37O13S8 and a molecular weight of 3108.54 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;2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-methoxy-N-phenylpropanamide;2-fluoro-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;bis(2-fluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide);N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide;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;2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-methoxy-N-phenylpropanamide;2-fluoro-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;bis(2-fluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide);N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide;3,3,3-trifluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]propanamide
• PubChem CID: 159305646
• Molecular Formula: C151H140F9N37O13S8
• Molecular Weight: 3108.54 g/mol
• Exact Mass: 3105.91
• 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;2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-methoxy-N-phenylpropanamide;2-fluoro-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;bis(2-fluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide);N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide;3,3,3-trifluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]propanamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1cccnc1.CC(C)(C)OC(=O)N(C(=O)CSc1nnc(-c2cccnc2)n1C(=O)OC(C)(C)C)c1ccccc1.CCn1c(SC(COC)C(=O)Nc2ccccc2)nnc1-c1cccnc1.CN(C(=O)C(F)Sc1nnc(-c2cccnc2)n1C)c1ccccc1.O=C(Nc1ccccc1)C(F)SC1=NN=C(c2cccnc2)C1.O=C(Nc1ccccc1)C(F)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/C25H29N5O5S.C23H18F3N5OS.C19H21N5O2S.C18H17N5OS.C17H13F3N4OS.C17H16FN5OS.2C16H13FN4OS/c1-24(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;1-3-24-17(14-8-7-11-20-12-14)22-23-19(24)27-16(13-26-2)18(25)21-15-9-5-4-6-10-15;1-2-11-23-17(14-7-6-10-19-12-14)21-22-18(23)25-13-16(24)20-15-8-4-3-5-9-15;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;1-22(13-8-4-3-5-9-13)16(24)14(18)25-17-21-20-15(23(17)2)12-7-6-10-19-11-12;2*17-15(16(22)19-12-6-2-1-3-7-12)23-14-9-13(20-21-14)11-5-4-8-18-10-11/h7-15H,16H2,1-6H3;1-14,19H,15H2,(H,28,32);4-12,16H,3,13H2,1-2H3,(H,21,25);2-10,12H,1,11,13H2,(H,20,24);1-8,10,15H,9H2,(H,22,25);3-11,14H,1-2H3;2*1-8,10,15H,9H2,(H,19,22)
• InChIKey: LBWQHDDNNPNNSY-UHFFFAOYSA-N
• XLogP: 29.93
• TPSA: 607.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 50
• Rotatable Bonds: 44
• Heavy Atoms: 218
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3108.54
LogP ≤ 5	29.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

• Structural Alerts: {'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;2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-methoxy-N-phenylpropanamide;2-fluoro-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;bis(2-fluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide);N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide;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;2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-methoxy-N-phenylpropanamide;2-fluoro-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;bis(2-fluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide);N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide;3,3,3-trifluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]propanamide (CID 159305646) 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;2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-methoxy-N-phenylpropanamide;2-fluoro-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;bis(2-fluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide);N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide;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;2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-methoxy-N-phenylpropanamide;2-fluoro-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;bis(2-fluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide);N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide;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;2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-methoxy-N-phenylpropanamide;2-fluoro-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;bis(2-fluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide);N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide;3,3,3-trifluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]propanamide is C=CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1cccnc1.CC(C)(C)OC(=O)N(C(=O)CSc1nnc(-c2cccnc2)n1C(=O)OC(C)(C)C)c1ccccc1.CCn1c(SC(COC)C(=O)Nc2ccccc2)nnc1-c1cccnc1.CN(C(=O)C(F)Sc1nnc(-c2cccnc2)n1C)c1ccccc1.O=C(Nc1ccccc1)C(F)SC1=NN=C(c2cccnc2)C1.O=C(Nc1ccccc1)C(F)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;2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-methoxy-N-phenylpropanamide;2-fluoro-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;bis(2-fluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide);N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide;3,3,3-trifluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]propanamide?

The InChIKey is LBWQHDDNNPNNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O5S.C23H18F3N5OS.C19H21N5O2S.C18H17N5OS.C17H13F3N4OS.C17H16FN5OS.2C16H13FN4OS/c1-24(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;1-3-24-17(14-8-7-11-20-12-14)22-23-19(24)27-16(13-26-2)18(25)21-15-9-5-4-6-10-15;1-2-11-23-17(14-7-6-10-19-12-14)21-22-18(23)25-13-16(24)20-15-8-4-3-5-9-15;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;1-22(13-8-4-3-5-9-13)16(24)14(18)25-17-21-20-15(23(17)2)12-7-6-10-19-11-12;2*17-15(16(22)19-12-6-2-1-3-7-12)23-14-9-13(20-21-14)11-5-4-8-18-10-11/h7-15H,16H2,1-6H3;1-14,19H,15H2,(H,28,32);4-12,16H,3,13H2,1-2H3,(H,21,25);2-10,12H,1,11,13H2,(H,20,24);1-8,10,15H,9H2,(H,22,25);3-11,14H,1-2H3;2*1-8,10,15H,9H2,(H,19,22).

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;2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-methoxy-N-phenylpropanamide;2-fluoro-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;bis(2-fluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide);N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide;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;2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-methoxy-N-phenylpropanamide;2-fluoro-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;bis(2-fluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide);N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide;3,3,3-trifluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]propanamide has a molecular weight of 3108.54 g/mol, XLogP of 29.93, 44 rotatable bonds, 6 hydrogen bond donors, and 50 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;2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-methoxy-N-phenylpropanamide;2-fluoro-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;bis(2-fluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide);N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide;3,3,3-trifluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 159305646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).