propan-2-yl (Z)-3-[3-(2-amino-5-chlorophenyl)-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)-3-[3-(5-chloro-2-imidazol-1-ylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-(2-fluoropropan-2-yloxy)-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(pyrimidin-5-ylamino)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

C105H110Cl3F4N25O14 — CID 160894997

About propan-2-yl (Z)-3-[3-(2-amino-5-chlorophenyl)-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)-3-[3-(5-chloro-2-imidazol-1-ylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-(2-fluoropropan-2-yloxy)-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(pyrimidin-5-ylamino)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

propan-2-yl (Z)-3-[3-(2-amino-5-chlorophenyl)-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)-3-[3-(5-chloro-2-imidazol-1-ylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-(2-fluoropropan-2-yloxy)-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(pyrimidin-5-ylamino)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 160894997) has the molecular formula C105H110Cl3F4N25O14 and a molecular weight of 2128.55 g/mol. Its IUPAC name is propan-2-yl (Z)-3-[3-(2-amino-5-chlorophenyl)-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)-3-[3-(5-chloro-2-imidazol-1-ylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-(2-fluoropropan-2-yloxy)-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(pyrimidin-5-ylamino)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

• Compound Name: propan-2-yl (Z)-3-[3-(2-amino-5-chlorophenyl)-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)-3-[3-(5-chloro-2-imidazol-1-ylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-(2-fluoropropan-2-yloxy)-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(pyrimidin-5-ylamino)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
• PubChem CID: 160894997
• Molecular Formula: C105H110Cl3F4N25O14
• Molecular Weight: 2128.55 g/mol
• Exact Mass: 2125.77
• IUPAC Name: propan-2-yl (Z)-3-[3-(2-amino-5-chlorophenyl)-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)-3-[3-(5-chloro-2-imidazol-1-ylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-(2-fluoropropan-2-yloxy)-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(pyrimidin-5-ylamino)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
• SMILES: CC(C)OC(=O)/C=C\n1cnc(-c2cc(Cl)ccc2-n2ccnc2)n1.CC(C)OC(=O)/C=C\n1cnc(-c2cc(Cl)ccc2N)n1.Cc1cc(Nc2ccc(Cl)cc2)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1.Cc1cc(Nc2cncnc2)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1.Cc1cc(OC(C)(C)F)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1.Cc1cc(OC(F)(F)F)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1
• InChI: InChI=1S/C21H21ClN4O2.C19H20N6O2.C18H22FN3O3.C17H16ClN5O2.C16H16F3N3O3.C14H15ClN4O2/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)27-18(26)4-5-25-12-22-19(24-25)15-6-14(3)7-16(8-15)23-17-9-20-11-21-10-17;1-12(2)24-16(23)6-7-22-11-20-17(21-22)14-8-13(3)9-15(10-14)25-18(4,5)19;1-12(2)25-16(24)5-7-23-11-20-17(21-23)14-9-13(18)3-4-15(14)22-8-6-19-10-22;1-10(2)24-14(23)4-5-22-9-20-15(21-22)12-6-11(3)7-13(8-12)25-16(17,18)19;1-9(2)21-13(20)5-6-19-8-17-14(18-19)11-7-10(15)3-4-12(11)16/h4-14,24H,1-3H3;4-13,23H,1-3H3;6-12H,1-5H3;3-12H,1-2H3;4-10H,1-3H3;3-9H,16H2,1-2H3/b9-8-;5-4-;7-6-;7-5-;5-4-;6-5-
• InChIKey: SOTGHHSFKCQRSJ-SOCRGSCZSA-N
• XLogP: 21.43
• TPSA: 454.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 39
• Rotatable Bonds: 32
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2128.55
LogP ≤ 5	21.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-3-[3-(2-amino-5-chlorophenyl)-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)-3-[3-(5-chloro-2-imidazol-1-ylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-(2-fluoropropan-2-yloxy)-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(pyrimidin-5-ylamino)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?

The IUPAC name of propan-2-yl (Z)-3-[3-(2-amino-5-chlorophenyl)-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)-3-[3-(5-chloro-2-imidazol-1-ylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-(2-fluoropropan-2-yloxy)-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(pyrimidin-5-ylamino)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 160894997) is propan-2-yl (Z)-3-[3-(2-amino-5-chlorophenyl)-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)-3-[3-(5-chloro-2-imidazol-1-ylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-(2-fluoropropan-2-yloxy)-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(pyrimidin-5-ylamino)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

What is the SMILES notation for propan-2-yl (Z)-3-[3-(2-amino-5-chlorophenyl)-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)-3-[3-(5-chloro-2-imidazol-1-ylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-(2-fluoropropan-2-yloxy)-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(pyrimidin-5-ylamino)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?

The canonical SMILES for propan-2-yl (Z)-3-[3-(2-amino-5-chlorophenyl)-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)-3-[3-(5-chloro-2-imidazol-1-ylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-(2-fluoropropan-2-yloxy)-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(pyrimidin-5-ylamino)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is CC(C)OC(=O)/C=C\n1cnc(-c2cc(Cl)ccc2-n2ccnc2)n1.CC(C)OC(=O)/C=C\n1cnc(-c2cc(Cl)ccc2N)n1.Cc1cc(Nc2ccc(Cl)cc2)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1.Cc1cc(Nc2cncnc2)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1.Cc1cc(OC(C)(C)F)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1.Cc1cc(OC(F)(F)F)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1.

What is the InChIKey of propan-2-yl (Z)-3-[3-(2-amino-5-chlorophenyl)-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)-3-[3-(5-chloro-2-imidazol-1-ylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-(2-fluoropropan-2-yloxy)-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(pyrimidin-5-ylamino)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?

The InChIKey is SOTGHHSFKCQRSJ-SOCRGSCZSA-N. The full InChI is InChI=1S/C21H21ClN4O2.C19H20N6O2.C18H22FN3O3.C17H16ClN5O2.C16H16F3N3O3.C14H15ClN4O2/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)27-18(26)4-5-25-12-22-19(24-25)15-6-14(3)7-16(8-15)23-17-9-20-11-21-10-17;1-12(2)24-16(23)6-7-22-11-20-17(21-22)14-8-13(3)9-15(10-14)25-18(4,5)19;1-12(2)25-16(24)5-7-23-11-20-17(21-23)14-9-13(18)3-4-15(14)22-8-6-19-10-22;1-10(2)24-14(23)4-5-22-9-20-15(21-22)12-6-11(3)7-13(8-12)25-16(17,18)19;1-9(2)21-13(20)5-6-19-8-17-14(18-19)11-7-10(15)3-4-12(11)16/h4-14,24H,1-3H3;4-13,23H,1-3H3;6-12H,1-5H3;3-12H,1-2H3;4-10H,1-3H3;3-9H,16H2,1-2H3/b9-8-;5-4-;7-6-;7-5-;5-4-;6-5-.

What are the key properties of propan-2-yl (Z)-3-[3-(2-amino-5-chlorophenyl)-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)-3-[3-(5-chloro-2-imidazol-1-ylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-(2-fluoropropan-2-yloxy)-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(pyrimidin-5-ylamino)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?

propan-2-yl (Z)-3-[3-(2-amino-5-chlorophenyl)-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)-3-[3-(5-chloro-2-imidazol-1-ylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-(2-fluoropropan-2-yloxy)-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(pyrimidin-5-ylamino)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 2128.55 g/mol, XLogP of 21.43, 32 rotatable bonds, 3 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (Z)-3-[3-(2-amino-5-chlorophenyl)-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)-3-[3-(5-chloro-2-imidazol-1-ylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-(2-fluoropropan-2-yloxy)-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(pyrimidin-5-ylamino)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 160894997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).