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-yloxyphenyl)-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

C105H109Cl3F4N24O14 — CID 158828147

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-yloxyphenyl)-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

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-yloxyphenyl)-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 158828147) has the molecular formula C105H109Cl3F4N24O14 and a molecular weight of 2113.53 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-yloxyphenyl)-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: 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-yloxyphenyl)-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: 158828147
• Molecular Formula: C105H109Cl3F4N24O14
• Molecular Weight: 2113.53 g/mol
• Exact Mass: 2110.76
• 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-yloxyphenyl)-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\n1cnc(-c2cc(Cl)ccc2-n2ccnc2)n1.CC(C)OC(=O)/C=C\n1cnc(-c2cc(Cl)ccc2N)n1.Cc1cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)cc(C(F)(F)F)c1.Cc1cc(Nc2ccc(Cl)cc2)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(Oc2cncnc2)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1
• InChI: InChI=1S/C21H21ClN4O2.C19H19N5O3.C18H22FN3O3.C17H16ClN5O2.C16H16F3N3O2.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)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(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)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;4-13H,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: IWRZEXOSYKBDKM-SOCRGSCZSA-N
• XLogP: 21.60
• TPSA: 442.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 38
• Rotatable Bonds: 31
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2113.53
LogP ≤ 5	21.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	38

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-yloxyphenyl)-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 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-yloxyphenyl)-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 158828147) 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-yloxyphenyl)-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 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-yloxyphenyl)-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 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-yloxyphenyl)-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\n1cnc(-c2cc(Cl)ccc2-n2ccnc2)n1.CC(C)OC(=O)/C=C\n1cnc(-c2cc(Cl)ccc2N)n1.Cc1cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)cc(C(F)(F)F)c1.Cc1cc(Nc2ccc(Cl)cc2)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(Oc2cncnc2)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-yloxyphenyl)-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 IWRZEXOSYKBDKM-SOCRGSCZSA-N. The full InChI is InChI=1S/C21H21ClN4O2.C19H19N5O3.C18H22FN3O3.C17H16ClN5O2.C16H16F3N3O2.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)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(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)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;4-13H,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-yloxyphenyl)-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?

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-yloxyphenyl)-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 2113.53 g/mol, XLogP of 21.60, 31 rotatable bonds, 2 hydrogen bond donors, and 38 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-yloxyphenyl)-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 158828147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).