ethyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;methyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(2-chloro-6-propan-2-yloxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate

C95H107Cl4F3N20O18 — CID 157238158

About ethyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;methyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(2-chloro-6-propan-2-yloxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate

ethyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;methyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(2-chloro-6-propan-2-yloxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 157238158) has the molecular formula C95H107Cl4F3N20O18 and a molecular weight of 2015.83 g/mol. Its IUPAC name is ethyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;methyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(2-chloro-6-propan-2-yloxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;methyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(2-chloro-6-propan-2-yloxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
• PubChem CID: 157238158
• Molecular Formula: C95H107Cl4F3N20O18
• Molecular Weight: 2015.83 g/mol
• Exact Mass: 2012.68
• IUPAC Name: ethyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;methyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(2-chloro-6-propan-2-yloxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
• SMILES: CC(C)OC(=O)/C=C\n1cnc(-c2cc(Cl)cc(OC(F)(F)F)c2)n1.CC(C)OC(=O)/C=C\n1cnc(-c2cc(Cl)nc(OC(C)C)c2)n1.CCOC(=O)/C=C\n1cnc(-c2cc(Cl)cc(OC)c2)n1.COC(=O)/C=C\n1cnc(-c2cc(Cl)cc(OC)c2)n1.Cc1cc(OC(C)C)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1.Cc1cc(OCCN(C)C)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1
• InChI: InChI=1S/C19H26N4O3.C18H23N3O3.C16H19ClN4O3.C15H13ClF3N3O3.C14H14ClN3O3.C13H12ClN3O3/c1-14(2)26-18(24)6-7-23-13-20-19(21-23)16-10-15(3)11-17(12-16)25-9-8-22(4)5;1-12(2)23-16-9-14(5)8-15(10-16)18-19-11-21(20-18)7-6-17(22)24-13(3)4;1-10(2)23-14-8-12(7-13(17)19-14)16-18-9-21(20-16)6-5-15(22)24-11(3)4;1-9(2)24-13(23)3-4-22-8-20-14(21-22)10-5-11(16)7-12(6-10)25-15(17,18)19;1-3-21-13(19)4-5-18-9-16-14(17-18)10-6-11(15)8-12(7-10)20-2;1-19-11-6-9(5-10(14)7-11)13-15-8-17(16-13)4-3-12(18)20-2/h6-7,10-14H,8-9H2,1-5H3;6-13H,1-5H3;5-11H,1-4H3;3-9H,1-2H3;4-9H,3H2,1-2H3;3-8H,1-2H3/b2*7-6-;6-5-;4-3-;5-4-;4-3-
• InChIKey: AUWTVLUOJHKUCA-SMYDBQSSSA-N
• XLogP: 18.09
• TPSA: 413.57 Ų
• H-Bond Acceptors: 38
• Rotatable Bonds: 34
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2015.83
LogP ≤ 5	18.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', '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-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;methyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(2-chloro-6-propan-2-yloxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?

The IUPAC name of ethyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;methyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(2-chloro-6-propan-2-yloxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate (CID 157238158) is ethyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;methyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(2-chloro-6-propan-2-yloxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate.

What is the SMILES notation for ethyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;methyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(2-chloro-6-propan-2-yloxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?

The canonical SMILES for ethyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;methyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(2-chloro-6-propan-2-yloxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate is CC(C)OC(=O)/C=C\n1cnc(-c2cc(Cl)cc(OC(F)(F)F)c2)n1.CC(C)OC(=O)/C=C\n1cnc(-c2cc(Cl)nc(OC(C)C)c2)n1.CCOC(=O)/C=C\n1cnc(-c2cc(Cl)cc(OC)c2)n1.COC(=O)/C=C\n1cnc(-c2cc(Cl)cc(OC)c2)n1.Cc1cc(OC(C)C)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1.Cc1cc(OCCN(C)C)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1.

What is the InChIKey of ethyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;methyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(2-chloro-6-propan-2-yloxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?

The InChIKey is AUWTVLUOJHKUCA-SMYDBQSSSA-N. The full InChI is InChI=1S/C19H26N4O3.C18H23N3O3.C16H19ClN4O3.C15H13ClF3N3O3.C14H14ClN3O3.C13H12ClN3O3/c1-14(2)26-18(24)6-7-23-13-20-19(21-23)16-10-15(3)11-17(12-16)25-9-8-22(4)5;1-12(2)23-16-9-14(5)8-15(10-16)18-19-11-21(20-18)7-6-17(22)24-13(3)4;1-10(2)23-14-8-12(7-13(17)19-14)16-18-9-21(20-16)6-5-15(22)24-11(3)4;1-9(2)24-13(23)3-4-22-8-20-14(21-22)10-5-11(16)7-12(6-10)25-15(17,18)19;1-3-21-13(19)4-5-18-9-16-14(17-18)10-6-11(15)8-12(7-10)20-2;1-19-11-6-9(5-10(14)7-11)13-15-8-17(16-13)4-3-12(18)20-2/h6-7,10-14H,8-9H2,1-5H3;6-13H,1-5H3;5-11H,1-4H3;3-9H,1-2H3;4-9H,3H2,1-2H3;3-8H,1-2H3/b2*7-6-;6-5-;4-3-;5-4-;4-3-.

What are the key properties of ethyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;methyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(2-chloro-6-propan-2-yloxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?

ethyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;methyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(2-chloro-6-propan-2-yloxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 2015.83 g/mol, XLogP of 18.09, 34 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;methyl (Z)-3-[3-(3-chloro-5-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(2-chloro-6-propan-2-yloxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-methylphenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 157238158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).