ethyl (Z)-3-[3-(3,5-dichlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;ethyl (Z)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-(4-chloroanilino)-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-N-cyano-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enimidate;propan-2-yl (E)-2-fluoro-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methyl-5-pyrimidin-5-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate

C99H99Cl3F3N23O14 — CID 157213360

About ethyl (Z)-3-[3-(3,5-dichlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;ethyl (Z)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-(4-chloroanilino)-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-N-cyano-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enimidate;propan-2-yl (E)-2-fluoro-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methyl-5-pyrimidin-5-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate

ethyl (Z)-3-[3-(3,5-dichlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;ethyl (Z)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-(4-chloroanilino)-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-N-cyano-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enimidate;propan-2-yl (E)-2-fluoro-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methyl-5-pyrimidin-5-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 157213360) has the molecular formula C99H99Cl3F3N23O14 and a molecular weight of 1998.38 g/mol. Its IUPAC name is ethyl (Z)-3-[3-(3,5-dichlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;ethyl (Z)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-(4-chloroanilino)-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-N-cyano-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enimidate;propan-2-yl (E)-2-fluoro-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methyl-5-pyrimidin-5-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (Z)-3-[3-(3,5-dichlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;ethyl (Z)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-(4-chloroanilino)-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-N-cyano-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enimidate;propan-2-yl (E)-2-fluoro-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methyl-5-pyrimidin-5-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
• PubChem CID: 157213360
• Molecular Formula: C99H99Cl3F3N23O14
• Molecular Weight: 1998.38 g/mol
• Exact Mass: 1995.68
• IUPAC Name: ethyl (Z)-3-[3-(3,5-dichlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;ethyl (Z)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-(4-chloroanilino)-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-N-cyano-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enimidate;propan-2-yl (E)-2-fluoro-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methyl-5-pyrimidin-5-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
• SMILES: CCOC(=O)/C=C\n1cnc(-c2cc(Cl)cc(Cl)c2)n1.CCOC(=O)/C=C\n1cnc(-c2cc(F)cc(F)c2)n1.COc1cc(C)cc(-c2ncn(/C=C(/F)C(=O)OC(C)C)n2)c1.COc1cc(C)cc(-c2ncn(/C=C\C(=N\C#N)OC(C)C)n2)c1.Cc1cc(Nc2ccc(Cl)cc2)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1.Cc1cc(Oc2cncnc2)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1
• InChI: InChI=1S/C21H21ClN4O2.C19H19N5O3.C17H19N5O2.C16H18FN3O3.C13H11Cl2N3O2.C13H11F2N3O2/c1-14(2)28-20(27)8-9-26-13-23-21(25-26)16-10-15(3)11-19(12-16)24-18-6-4-17(22)5-7-18;1-13(2)26-18(25)4-5-24-12-22-19(23-24)15-6-14(3)7-16(8-15)27-17-9-20-11-21-10-17;1-12(2)24-16(19-10-18)5-6-22-11-20-17(21-22)14-7-13(3)8-15(9-14)23-4;1-10(2)23-16(21)14(17)8-20-9-18-15(19-20)12-5-11(3)6-13(7-12)22-4;2*1-2-20-12(19)3-4-18-8-16-13(17-18)9-5-10(14)7-11(15)6-9/h4-14,24H,1-3H3;4-13H,1-3H3;5-9,11-12H,1-4H3;5-10H,1-4H3;2*3-8H,2H2,1H3/b9-8-;5-4-;6-5-,19-16-;14-8+;2*4-3-
• InChIKey: ASDHFPJUQMEBMP-ZLYATGCOSA-N
• XLogP: 19.89
• TPSA: 426.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 37
• Rotatable Bonds: 30
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1998.38
LogP ≤ 5	19.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[3-(3,5-dichlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;ethyl (Z)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-(4-chloroanilino)-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-N-cyano-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enimidate;propan-2-yl (E)-2-fluoro-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methyl-5-pyrimidin-5-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?

The IUPAC name of ethyl (Z)-3-[3-(3,5-dichlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;ethyl (Z)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-(4-chloroanilino)-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-N-cyano-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enimidate;propan-2-yl (E)-2-fluoro-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methyl-5-pyrimidin-5-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate (CID 157213360) is ethyl (Z)-3-[3-(3,5-dichlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;ethyl (Z)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-(4-chloroanilino)-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-N-cyano-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enimidate;propan-2-yl (E)-2-fluoro-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methyl-5-pyrimidin-5-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate.

What is the SMILES notation for ethyl (Z)-3-[3-(3,5-dichlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;ethyl (Z)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-(4-chloroanilino)-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-N-cyano-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enimidate;propan-2-yl (E)-2-fluoro-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methyl-5-pyrimidin-5-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?

The canonical SMILES for ethyl (Z)-3-[3-(3,5-dichlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;ethyl (Z)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-(4-chloroanilino)-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-N-cyano-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enimidate;propan-2-yl (E)-2-fluoro-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methyl-5-pyrimidin-5-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate is CCOC(=O)/C=C\n1cnc(-c2cc(Cl)cc(Cl)c2)n1.CCOC(=O)/C=C\n1cnc(-c2cc(F)cc(F)c2)n1.COc1cc(C)cc(-c2ncn(/C=C(/F)C(=O)OC(C)C)n2)c1.COc1cc(C)cc(-c2ncn(/C=C\C(=N\C#N)OC(C)C)n2)c1.Cc1cc(Nc2ccc(Cl)cc2)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1.Cc1cc(Oc2cncnc2)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1.

What is the InChIKey of ethyl (Z)-3-[3-(3,5-dichlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;ethyl (Z)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-(4-chloroanilino)-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-N-cyano-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enimidate;propan-2-yl (E)-2-fluoro-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methyl-5-pyrimidin-5-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?

The InChIKey is ASDHFPJUQMEBMP-ZLYATGCOSA-N. The full InChI is InChI=1S/C21H21ClN4O2.C19H19N5O3.C17H19N5O2.C16H18FN3O3.C13H11Cl2N3O2.C13H11F2N3O2/c1-14(2)28-20(27)8-9-26-13-23-21(25-26)16-10-15(3)11-19(12-16)24-18-6-4-17(22)5-7-18;1-13(2)26-18(25)4-5-24-12-22-19(23-24)15-6-14(3)7-16(8-15)27-17-9-20-11-21-10-17;1-12(2)24-16(19-10-18)5-6-22-11-20-17(21-22)14-7-13(3)8-15(9-14)23-4;1-10(2)23-16(21)14(17)8-20-9-18-15(19-20)12-5-11(3)6-13(7-12)22-4;2*1-2-20-12(19)3-4-18-8-16-13(17-18)9-5-10(14)7-11(15)6-9/h4-14,24H,1-3H3;4-13H,1-3H3;5-9,11-12H,1-4H3;5-10H,1-4H3;2*3-8H,2H2,1H3/b9-8-;5-4-;6-5-,19-16-;14-8+;2*4-3-.

What are the key properties of ethyl (Z)-3-[3-(3,5-dichlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;ethyl (Z)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-(4-chloroanilino)-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-N-cyano-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enimidate;propan-2-yl (E)-2-fluoro-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methyl-5-pyrimidin-5-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?

ethyl (Z)-3-[3-(3,5-dichlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;ethyl (Z)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-(4-chloroanilino)-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-N-cyano-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enimidate;propan-2-yl (E)-2-fluoro-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methyl-5-pyrimidin-5-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 1998.38 g/mol, XLogP of 19.89, 30 rotatable bonds, 1 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (Z)-3-[3-(3,5-dichlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;ethyl (Z)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-(4-chloroanilino)-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-N-cyano-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enimidate;propan-2-yl (E)-2-fluoro-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methyl-5-pyrimidin-5-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 157213360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).