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-cyano-5-propan-2-yloxyphenyl)-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;propan-2-yl (Z)-3-[3-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

C91H110ClF3N18O15 — CID 158237653

About 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-cyano-5-propan-2-yloxyphenyl)-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;propan-2-yl (Z)-3-[3-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-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-cyano-5-propan-2-yloxyphenyl)-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;propan-2-yl (Z)-3-[3-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 158237653) has the molecular formula C91H110ClF3N18O15 and a molecular weight of 1788.44 g/mol. Its IUPAC name is 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-cyano-5-propan-2-yloxyphenyl)-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;propan-2-yl (Z)-3-[3-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

• Compound Name: 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-cyano-5-propan-2-yloxyphenyl)-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;propan-2-yl (Z)-3-[3-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
• PubChem CID: 158237653
• Molecular Formula: C91H110ClF3N18O15
• Molecular Weight: 1788.44 g/mol
• Exact Mass: 1786.80
• IUPAC Name: 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-cyano-5-propan-2-yloxyphenyl)-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;propan-2-yl (Z)-3-[3-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
• SMILES: CC(C)OC(=O)/C=C\n1cnc(-c2cc(C#N)cc(OC(C)C)c2)n1.CC(C)OC(=O)/C=C\n1cnc(-c2cc(Cl)cc(OC(F)(F)F)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.Cc1cc(OCCN2CCCC2)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1
• InChI: InChI=1S/C21H28N4O3.C19H26N4O3.C18H20N4O3.C18H23N3O3.C15H13ClF3N3O3/c1-16(2)28-20(26)6-9-25-15-22-21(23-25)18-12-17(3)13-19(14-18)27-11-10-24-7-4-5-8-24;1-14(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)24-16-8-14(10-19)7-15(9-16)18-20-11-22(21-18)6-5-17(23)25-13(3)4;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;1-9(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/h6,9,12-16H,4-5,7-8,10-11H2,1-3H3;6-7,10-14H,8-9H2,1-5H3;5-9,11-13H,1-4H3;6-13H,1-5H3;3-9H,1-2H3/b9-6-;7-6-;6-5-;7-6-;4-3-
• InChIKey: GFDWJOBAOGCXMS-GQYSCOMASA-N
• XLogP: 16.18
• TPSA: 361.47 Ų
• H-Bond Acceptors: 33
• Rotatable Bonds: 33
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1788.44
LogP ≤ 5	16.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	33

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-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-cyano-5-propan-2-yloxyphenyl)-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;propan-2-yl (Z)-3-[3-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?

The IUPAC name of 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-cyano-5-propan-2-yloxyphenyl)-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;propan-2-yl (Z)-3-[3-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 158237653) is 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-cyano-5-propan-2-yloxyphenyl)-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;propan-2-yl (Z)-3-[3-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

What is the SMILES notation for 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-cyano-5-propan-2-yloxyphenyl)-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;propan-2-yl (Z)-3-[3-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?

The canonical SMILES for 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-cyano-5-propan-2-yloxyphenyl)-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;propan-2-yl (Z)-3-[3-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is CC(C)OC(=O)/C=C\n1cnc(-c2cc(C#N)cc(OC(C)C)c2)n1.CC(C)OC(=O)/C=C\n1cnc(-c2cc(Cl)cc(OC(F)(F)F)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.Cc1cc(OCCN2CCCC2)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-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-cyano-5-propan-2-yloxyphenyl)-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;propan-2-yl (Z)-3-[3-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?

The InChIKey is GFDWJOBAOGCXMS-GQYSCOMASA-N. The full InChI is InChI=1S/C21H28N4O3.C19H26N4O3.C18H20N4O3.C18H23N3O3.C15H13ClF3N3O3/c1-16(2)28-20(26)6-9-25-15-22-21(23-25)18-12-17(3)13-19(14-18)27-11-10-24-7-4-5-8-24;1-14(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)24-16-8-14(10-19)7-15(9-16)18-20-11-22(21-18)6-5-17(23)25-13(3)4;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;1-9(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/h6,9,12-16H,4-5,7-8,10-11H2,1-3H3;6-7,10-14H,8-9H2,1-5H3;5-9,11-13H,1-4H3;6-13H,1-5H3;3-9H,1-2H3/b9-6-;7-6-;6-5-;7-6-;4-3-.

What are the key properties of 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-cyano-5-propan-2-yloxyphenyl)-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;propan-2-yl (Z)-3-[3-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-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-cyano-5-propan-2-yloxyphenyl)-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;propan-2-yl (Z)-3-[3-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 1788.44 g/mol, XLogP of 16.18, 33 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 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-cyano-5-propan-2-yloxyphenyl)-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;propan-2-yl (Z)-3-[3-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 158237653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).