propan-2-yl (Z)-3-[3-[3-chloro-5-(4-chlorophenoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-chloro-5-(methylamino)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3,5-dimethoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate

C99H108Cl5N19O18 — CID 160870468

About propan-2-yl (Z)-3-[3-[3-chloro-5-(4-chlorophenoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-chloro-5-(methylamino)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3,5-dimethoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate

propan-2-yl (Z)-3-[3-[3-chloro-5-(4-chlorophenoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-chloro-5-(methylamino)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3,5-dimethoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 160870468) has the molecular formula C99H108Cl5N19O18 and a molecular weight of 2029.33 g/mol. Its IUPAC name is propan-2-yl (Z)-3-[3-[3-chloro-5-(4-chlorophenoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-chloro-5-(methylamino)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3,5-dimethoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

• Compound Name: propan-2-yl (Z)-3-[3-[3-chloro-5-(4-chlorophenoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-chloro-5-(methylamino)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3,5-dimethoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
• PubChem CID: 160870468
• Molecular Formula: C99H108Cl5N19O18
• Molecular Weight: 2029.33 g/mol
• Exact Mass: 2025.66
• IUPAC Name: propan-2-yl (Z)-3-[3-[3-chloro-5-(4-chlorophenoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-chloro-5-(methylamino)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3,5-dimethoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
• SMILES: CC(C)OC(=O)/C=C\n1cnc(-c2cc(Cl)cc(OC(C)C)c2)n1.CC(C)OC(=O)/C=C\n1cnc(-c2cc(Cl)cc(Oc3ccc(Cl)cc3)c2)n1.CNc1cc(Cl)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1.COc1cc(C)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1.COc1cc(Cl)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1.COc1cc(OC)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1
• InChI: InChI=1S/C20H17Cl2N3O3.C17H20ClN3O3.C16H19N3O4.C16H19N3O3.C15H17ClN4O2.C15H16ClN3O3/c1-13(2)27-19(26)7-8-25-12-23-20(24-25)14-9-16(22)11-18(10-14)28-17-5-3-15(21)4-6-17;1-11(2)23-15-8-13(7-14(18)9-15)17-19-10-21(20-17)6-5-16(22)24-12(3)4;1-11(2)23-15(20)5-6-19-10-17-16(18-19)12-7-13(21-3)9-14(8-12)22-4;1-11(2)22-15(20)5-6-19-10-17-16(18-19)13-7-12(3)8-14(9-13)21-4;1-10(2)22-14(21)4-5-20-9-18-15(19-20)11-6-12(16)8-13(7-11)17-3;1-10(2)22-14(20)4-5-19-9-17-15(18-19)11-6-12(16)8-13(7-11)21-3/h3-13H,1-2H3;5-12H,1-4H3;5-11H,1-4H3;5-11H,1-4H3;4-10,17H,1-3H3;4-10H,1-3H3/b8-7-;3*6-5-;2*5-4-
• InChIKey: SLRMFRFDJJQBAU-DOLMNAPUSA-N
• XLogP: 20.44
• TPSA: 409.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 37
• Rotatable Bonds: 33
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2029.33
LogP ≤ 5	20.44
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-3-[3-[3-chloro-5-(4-chlorophenoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-chloro-5-(methylamino)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3,5-dimethoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?

The IUPAC name of propan-2-yl (Z)-3-[3-[3-chloro-5-(4-chlorophenoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-chloro-5-(methylamino)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3,5-dimethoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate (CID 160870468) is propan-2-yl (Z)-3-[3-[3-chloro-5-(4-chlorophenoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-chloro-5-(methylamino)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3,5-dimethoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate.

What is the SMILES notation for propan-2-yl (Z)-3-[3-[3-chloro-5-(4-chlorophenoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-chloro-5-(methylamino)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3,5-dimethoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?

The canonical SMILES for propan-2-yl (Z)-3-[3-[3-chloro-5-(4-chlorophenoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-chloro-5-(methylamino)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3,5-dimethoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate is CC(C)OC(=O)/C=C\n1cnc(-c2cc(Cl)cc(OC(C)C)c2)n1.CC(C)OC(=O)/C=C\n1cnc(-c2cc(Cl)cc(Oc3ccc(Cl)cc3)c2)n1.CNc1cc(Cl)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1.COc1cc(C)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1.COc1cc(Cl)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1.COc1cc(OC)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1.

What is the InChIKey of propan-2-yl (Z)-3-[3-[3-chloro-5-(4-chlorophenoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-chloro-5-(methylamino)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3,5-dimethoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?

The InChIKey is SLRMFRFDJJQBAU-DOLMNAPUSA-N. The full InChI is InChI=1S/C20H17Cl2N3O3.C17H20ClN3O3.C16H19N3O4.C16H19N3O3.C15H17ClN4O2.C15H16ClN3O3/c1-13(2)27-19(26)7-8-25-12-23-20(24-25)14-9-16(22)11-18(10-14)28-17-5-3-15(21)4-6-17;1-11(2)23-15-8-13(7-14(18)9-15)17-19-10-21(20-17)6-5-16(22)24-12(3)4;1-11(2)23-15(20)5-6-19-10-17-16(18-19)12-7-13(21-3)9-14(8-12)22-4;1-11(2)22-15(20)5-6-19-10-17-16(18-19)13-7-12(3)8-14(9-13)21-4;1-10(2)22-14(21)4-5-20-9-18-15(19-20)11-6-12(16)8-13(7-11)17-3;1-10(2)22-14(20)4-5-19-9-17-15(18-19)11-6-12(16)8-13(7-11)21-3/h3-13H,1-2H3;5-12H,1-4H3;5-11H,1-4H3;5-11H,1-4H3;4-10,17H,1-3H3;4-10H,1-3H3/b8-7-;3*6-5-;2*5-4-.

What are the key properties of propan-2-yl (Z)-3-[3-[3-chloro-5-(4-chlorophenoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-chloro-5-(methylamino)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3,5-dimethoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?

propan-2-yl (Z)-3-[3-[3-chloro-5-(4-chlorophenoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-chloro-5-(methylamino)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3,5-dimethoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 2029.33 g/mol, XLogP of 20.44, 33 rotatable bonds, 1 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (Z)-3-[3-[3-chloro-5-(4-chlorophenoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-chloro-5-(methylamino)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3,5-dimethoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 160870468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).