propan-2-yl (Z)-3-[3-[3-chloro-5-(2-methoxyethoxy)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

C93H117ClN18O16 — CID 159371114

About propan-2-yl (Z)-3-[3-[3-chloro-5-(2-methoxyethoxy)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-(2-methoxyethoxy)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 159371114) has the molecular formula C93H117ClN18O16 and a molecular weight of 1778.52 g/mol. Its IUPAC name is propan-2-yl (Z)-3-[3-[3-chloro-5-(2-methoxyethoxy)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-(2-methoxyethoxy)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: 159371114
• Molecular Formula: C93H117ClN18O16
• Molecular Weight: 1778.52 g/mol
• Exact Mass: 1776.86
• IUPAC Name: propan-2-yl (Z)-3-[3-[3-chloro-5-(2-methoxyethoxy)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.COCCOc1cc(Cl)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1.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.C17H20ClN3O4/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;1-12(2)25-16(22)4-5-21-11-19-17(20-21)13-8-14(18)10-15(9-13)24-7-6-23-3/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;4-5,8-12H,6-7H2,1-3H3/b9-6-;7-6-;6-5-;7-6-;5-4-
• InChIKey: LJTIJRPOPBMDSG-VTGRQSHUSA-N
• XLogP: 15.30
• TPSA: 370.70 Ų
• H-Bond Acceptors: 34
• Rotatable Bonds: 36
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1778.52
LogP ≤ 5	15.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(2-methoxyethoxy)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-(2-methoxyethoxy)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 159371114) is propan-2-yl (Z)-3-[3-[3-chloro-5-(2-methoxyethoxy)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-(2-methoxyethoxy)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-(2-methoxyethoxy)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.COCCOc1cc(Cl)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1.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-(2-methoxyethoxy)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 LJTIJRPOPBMDSG-VTGRQSHUSA-N. The full InChI is InChI=1S/C21H28N4O3.C19H26N4O3.C18H20N4O3.C18H23N3O3.C17H20ClN3O4/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;1-12(2)25-16(22)4-5-21-11-19-17(20-21)13-8-14(18)10-15(9-13)24-7-6-23-3/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;4-5,8-12H,6-7H2,1-3H3/b9-6-;7-6-;6-5-;7-6-;5-4-.

What are the key properties of propan-2-yl (Z)-3-[3-[3-chloro-5-(2-methoxyethoxy)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-(2-methoxyethoxy)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 1778.52 g/mol, XLogP of 15.30, 36 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (Z)-3-[3-[3-chloro-5-(2-methoxyethoxy)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 159371114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).