ethyl (Z)-3-[3-[3-(4-chloroanilino)-5-fluorophenyl]-1H-1,2,4-triazol-5-yl]prop-2-enoate;ethyl (Z)-3-[3-(3-chloro-5-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;ethyl (Z)-3-[3-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate;ethyl (Z)-3-[3-(3,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-hydroxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

C103H95Cl6F7N22O15 — CID 162158036

About ethyl (Z)-3-[3-[3-(4-chloroanilino)-5-fluorophenyl]-1H-1,2,4-triazol-5-yl]prop-2-enoate;ethyl (Z)-3-[3-(3-chloro-5-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;ethyl (Z)-3-[3-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate;ethyl (Z)-3-[3-(3,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-hydroxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

ethyl (Z)-3-[3-[3-(4-chloroanilino)-5-fluorophenyl]-1H-1,2,4-triazol-5-yl]prop-2-enoate;ethyl (Z)-3-[3-(3-chloro-5-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;ethyl (Z)-3-[3-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate;ethyl (Z)-3-[3-(3,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-hydroxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 162158036) has the molecular formula C103H95Cl6F7N22O15 and a molecular weight of 2226.74 g/mol. Its IUPAC name is ethyl (Z)-3-[3-[3-(4-chloroanilino)-5-fluorophenyl]-1H-1,2,4-triazol-5-yl]prop-2-enoate;ethyl (Z)-3-[3-(3-chloro-5-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;ethyl (Z)-3-[3-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate;ethyl (Z)-3-[3-(3,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-hydroxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (Z)-3-[3-[3-(4-chloroanilino)-5-fluorophenyl]-1H-1,2,4-triazol-5-yl]prop-2-enoate;ethyl (Z)-3-[3-(3-chloro-5-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;ethyl (Z)-3-[3-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate;ethyl (Z)-3-[3-(3,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-hydroxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
• PubChem CID: 162158036
• Molecular Formula: C103H95Cl6F7N22O15
• Molecular Weight: 2226.74 g/mol
• Exact Mass: 2222.54
• IUPAC Name: ethyl (Z)-3-[3-[3-(4-chloroanilino)-5-fluorophenyl]-1H-1,2,4-triazol-5-yl]prop-2-enoate;ethyl (Z)-3-[3-(3-chloro-5-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;ethyl (Z)-3-[3-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate;ethyl (Z)-3-[3-(3,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-hydroxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
• SMILES: CC(C)OC(=O)/C=C\c1nc(-c2cc(Cl)cc(Cl)c2)n[nH]1.CCOC(=O)/C=C\c1nc(-c2cc(Cl)cc(Cl)c2)n[nH]1.CCOC(=O)/C=C\c1nc(-c2cc(F)cc(F)c2)n[nH]1.CCOC(=O)/C=C\c1nc(-c2cc(F)cc(Nc3ccc(Cl)cc3)c2)n[nH]1.CCOC(=O)/C=C\n1cnc(-c2cc(F)cc(Cl)c2)n1.Cc1cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)cc(C(F)(F)F)c1.Cc1cc(O)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1
• InChI: InChI=1S/C19H16ClFN4O2.C16H16F3N3O2.C15H17N3O3.C14H13Cl2N3O2.C13H11Cl2N3O2.C13H11ClFN3O2.C13H11F2N3O2/c1-2-27-18(26)8-7-17-23-19(25-24-17)12-9-14(21)11-16(10-12)22-15-5-3-13(20)4-6-15;1-10(2)24-14(23)4-5-22-9-20-15(21-22)12-6-11(3)7-13(8-12)16(17,18)19;1-10(2)21-14(20)4-5-18-9-16-15(17-18)12-6-11(3)7-13(19)8-12;1-8(2)21-13(20)4-3-12-17-14(19-18-12)9-5-10(15)7-11(16)6-9;1-2-20-12(19)4-3-11-16-13(18-17-11)8-5-9(14)7-10(15)6-8;1-2-20-12(19)3-4-18-8-16-13(17-18)9-5-10(14)7-11(15)6-9;1-2-20-12(19)4-3-11-16-13(18-17-11)8-5-9(14)7-10(15)6-8/h3-11,22H,2H2,1H3,(H,23,24,25);4-10H,1-3H3;4-10,19H,1-3H3;3-8H,1-2H3,(H,17,18,19);3-7H,2H2,1H3,(H,16,17,18);3-8H,2H2,1H3;3-7H,2H2,1H3,(H,16,17,18)/b8-7-;2*5-4-;4*4-3-
• InChIKey: ZMBZMEBKGAMMMG-BPSOKVFQSA-N
• XLogP: 22.86
• TPSA: 474.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 30
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2226.74
LogP ≤ 5	22.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[3-[3-(4-chloroanilino)-5-fluorophenyl]-1H-1,2,4-triazol-5-yl]prop-2-enoate;ethyl (Z)-3-[3-(3-chloro-5-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;ethyl (Z)-3-[3-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate;ethyl (Z)-3-[3-(3,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-hydroxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?

The IUPAC name of ethyl (Z)-3-[3-[3-(4-chloroanilino)-5-fluorophenyl]-1H-1,2,4-triazol-5-yl]prop-2-enoate;ethyl (Z)-3-[3-(3-chloro-5-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;ethyl (Z)-3-[3-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate;ethyl (Z)-3-[3-(3,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-hydroxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 162158036) is ethyl (Z)-3-[3-[3-(4-chloroanilino)-5-fluorophenyl]-1H-1,2,4-triazol-5-yl]prop-2-enoate;ethyl (Z)-3-[3-(3-chloro-5-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;ethyl (Z)-3-[3-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate;ethyl (Z)-3-[3-(3,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-hydroxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

What is the SMILES notation for ethyl (Z)-3-[3-[3-(4-chloroanilino)-5-fluorophenyl]-1H-1,2,4-triazol-5-yl]prop-2-enoate;ethyl (Z)-3-[3-(3-chloro-5-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;ethyl (Z)-3-[3-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate;ethyl (Z)-3-[3-(3,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-hydroxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?

The canonical SMILES for ethyl (Z)-3-[3-[3-(4-chloroanilino)-5-fluorophenyl]-1H-1,2,4-triazol-5-yl]prop-2-enoate;ethyl (Z)-3-[3-(3-chloro-5-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;ethyl (Z)-3-[3-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate;ethyl (Z)-3-[3-(3,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-hydroxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is CC(C)OC(=O)/C=C\c1nc(-c2cc(Cl)cc(Cl)c2)n[nH]1.CCOC(=O)/C=C\c1nc(-c2cc(Cl)cc(Cl)c2)n[nH]1.CCOC(=O)/C=C\c1nc(-c2cc(F)cc(F)c2)n[nH]1.CCOC(=O)/C=C\c1nc(-c2cc(F)cc(Nc3ccc(Cl)cc3)c2)n[nH]1.CCOC(=O)/C=C\n1cnc(-c2cc(F)cc(Cl)c2)n1.Cc1cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)cc(C(F)(F)F)c1.Cc1cc(O)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1.

What is the InChIKey of ethyl (Z)-3-[3-[3-(4-chloroanilino)-5-fluorophenyl]-1H-1,2,4-triazol-5-yl]prop-2-enoate;ethyl (Z)-3-[3-(3-chloro-5-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;ethyl (Z)-3-[3-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate;ethyl (Z)-3-[3-(3,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-hydroxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?

The InChIKey is ZMBZMEBKGAMMMG-BPSOKVFQSA-N. The full InChI is InChI=1S/C19H16ClFN4O2.C16H16F3N3O2.C15H17N3O3.C14H13Cl2N3O2.C13H11Cl2N3O2.C13H11ClFN3O2.C13H11F2N3O2/c1-2-27-18(26)8-7-17-23-19(25-24-17)12-9-14(21)11-16(10-12)22-15-5-3-13(20)4-6-15;1-10(2)24-14(23)4-5-22-9-20-15(21-22)12-6-11(3)7-13(8-12)16(17,18)19;1-10(2)21-14(20)4-5-18-9-16-15(17-18)12-6-11(3)7-13(19)8-12;1-8(2)21-13(20)4-3-12-17-14(19-18-12)9-5-10(15)7-11(16)6-9;1-2-20-12(19)4-3-11-16-13(18-17-11)8-5-9(14)7-10(15)6-8;1-2-20-12(19)3-4-18-8-16-13(17-18)9-5-10(14)7-11(15)6-9;1-2-20-12(19)4-3-11-16-13(18-17-11)8-5-9(14)7-10(15)6-8/h3-11,22H,2H2,1H3,(H,23,24,25);4-10H,1-3H3;4-10,19H,1-3H3;3-8H,1-2H3,(H,17,18,19);3-7H,2H2,1H3,(H,16,17,18);3-8H,2H2,1H3;3-7H,2H2,1H3,(H,16,17,18)/b8-7-;2*5-4-;4*4-3-.

What are the key properties of ethyl (Z)-3-[3-[3-(4-chloroanilino)-5-fluorophenyl]-1H-1,2,4-triazol-5-yl]prop-2-enoate;ethyl (Z)-3-[3-(3-chloro-5-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;ethyl (Z)-3-[3-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate;ethyl (Z)-3-[3-(3,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-hydroxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?

ethyl (Z)-3-[3-[3-(4-chloroanilino)-5-fluorophenyl]-1H-1,2,4-triazol-5-yl]prop-2-enoate;ethyl (Z)-3-[3-(3-chloro-5-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;ethyl (Z)-3-[3-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate;ethyl (Z)-3-[3-(3,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-hydroxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 2226.74 g/mol, XLogP of 22.86, 30 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (Z)-3-[3-[3-(4-chloroanilino)-5-fluorophenyl]-1H-1,2,4-triazol-5-yl]prop-2-enoate;ethyl (Z)-3-[3-(3-chloro-5-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;ethyl (Z)-3-[3-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate;ethyl (Z)-3-[3-(3,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-hydroxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 162158036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).