azetidin-3-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;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-isocyano-5-propan-2-yloxyphenyl)-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;hydrochloride

C102H117Cl2F5N22O17 — CID 160598231

About azetidin-3-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;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-isocyano-5-propan-2-yloxyphenyl)-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;hydrochloride

azetidin-3-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;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-isocyano-5-propan-2-yloxyphenyl)-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;hydrochloride (PubChem CID 160598231) has the molecular formula C102H117Cl2F5N22O17 and a molecular weight of 2089.09 g/mol. Its IUPAC name is azetidin-3-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;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-isocyano-5-propan-2-yloxyphenyl)-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;hydrochloride.

Molecular Properties

• Compound Name: azetidin-3-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;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-isocyano-5-propan-2-yloxyphenyl)-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;hydrochloride
• PubChem CID: 160598231
• Molecular Formula: C102H117Cl2F5N22O17
• Molecular Weight: 2089.09 g/mol
• Exact Mass: 2086.83
• IUPAC Name: azetidin-3-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;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-isocyano-5-propan-2-yloxyphenyl)-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;hydrochloride
• SMILES: CC(C)OC(=O)/C=C\n1cnc(-c2cc(Cl)cc(OC(F)(F)F)c2)n1.COc1cc(C)cc(-c2ncn(/C=C\C(=O)N3CC(F)(F)C3)n2)c1.COc1cc(C)cc(-c2ncn(/C=C\C(=O)OC3CNC3)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.Cl.[C-]#[N+]c1cc(OC(C)C)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1
• InChI: InChI=1S/C19H26N4O3.C18H20N4O3.C18H23N3O3.C16H16F2N4O2.C16H18N4O3.C15H13ClF3N3O3.ClH/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)24-16-9-14(8-15(10-16)19-5)18-20-11-22(21-18)7-6-17(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;1-11-5-12(7-13(6-11)24-2)15-19-10-22(20-15)4-3-14(23)21-8-16(17,18)9-21;1-11-5-12(7-13(6-11)22-2)16-18-10-20(19-16)4-3-15(21)23-14-8-17-9-14;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;/h6-7,10-14H,8-9H2,1-5H3;6-13H,1-4H3;6-13H,1-5H3;3-7,10H,8-9H2,1-2H3;3-7,10,14,17H,8-9H2,1-2H3;3-9H,1-2H3;1H/b3*7-6-;3*4-3-
• InChIKey: CJBRAUNGJFHGKU-QDQKAPFSSA-N
• XLogP: 17.58
• TPSA: 411.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 37
• Rotatable Bonds: 34
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2089.09
LogP ≤ 5	17.58
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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azetidin-3-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;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-isocyano-5-propan-2-yloxyphenyl)-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;hydrochloride?

The IUPAC name of azetidin-3-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;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-isocyano-5-propan-2-yloxyphenyl)-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;hydrochloride (CID 160598231) is azetidin-3-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;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-isocyano-5-propan-2-yloxyphenyl)-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;hydrochloride.

What is the SMILES notation for azetidin-3-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;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-isocyano-5-propan-2-yloxyphenyl)-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;hydrochloride?

The canonical SMILES for azetidin-3-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;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-isocyano-5-propan-2-yloxyphenyl)-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;hydrochloride is CC(C)OC(=O)/C=C\n1cnc(-c2cc(Cl)cc(OC(F)(F)F)c2)n1.COc1cc(C)cc(-c2ncn(/C=C\C(=O)N3CC(F)(F)C3)n2)c1.COc1cc(C)cc(-c2ncn(/C=C\C(=O)OC3CNC3)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.Cl.[C-]#[N+]c1cc(OC(C)C)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1.

What is the InChIKey of azetidin-3-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;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-isocyano-5-propan-2-yloxyphenyl)-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;hydrochloride?

The InChIKey is CJBRAUNGJFHGKU-QDQKAPFSSA-N. The full InChI is InChI=1S/C19H26N4O3.C18H20N4O3.C18H23N3O3.C16H16F2N4O2.C16H18N4O3.C15H13ClF3N3O3.ClH/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)24-16-9-14(8-15(10-16)19-5)18-20-11-22(21-18)7-6-17(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;1-11-5-12(7-13(6-11)24-2)15-19-10-22(20-15)4-3-14(23)21-8-16(17,18)9-21;1-11-5-12(7-13(6-11)22-2)16-18-10-20(19-16)4-3-15(21)23-14-8-17-9-14;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;/h6-7,10-14H,8-9H2,1-5H3;6-13H,1-4H3;6-13H,1-5H3;3-7,10H,8-9H2,1-2H3;3-7,10,14,17H,8-9H2,1-2H3;3-9H,1-2H3;1H/b3*7-6-;3*4-3-;.

What are the key properties of azetidin-3-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;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-isocyano-5-propan-2-yloxyphenyl)-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;hydrochloride?

azetidin-3-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;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-isocyano-5-propan-2-yloxyphenyl)-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;hydrochloride has a molecular weight of 2089.09 g/mol, XLogP of 17.58, 34 rotatable bonds, 1 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for azetidin-3-yl (Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one;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-isocyano-5-propan-2-yloxyphenyl)-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;hydrochloride is sourced from PubChem (CID 160598231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).