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-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-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;hydrochloride

C66H75Cl2F2N17O10 — CID 160864817

IUPACazetidin-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-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-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;hydrochloride
SMILESCC(C)Nc1cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)cc(Cl)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.Cl.[C-]#[N+]c1cc(OC(C)C)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1
InChIInChI=1S/C18H20N4O3.C16H20ClN5O2.C16H16F2N4O2.C16H18N4O3.ClH/c1-12(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;1-10(2)19-14-8-12(7-13(17)20-14)16-18-9-22(21-16)6-5-15(23)24-11(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;/h6-13H,1-4H3;5-11H,1-4H3,(H,19,20);3-7,10H,8-9H2,1-2H3;3-7,10,14,17H,8-9H2,1-2H3;1H/b7-6-;6-5-;2*4-3-;
InChIKeyYJWMCNCBULMRRP-JAUAXHTGSA-N
MW1375.34 g/mol
LogP10.82
Rot. Bonds21

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-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-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;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-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-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;hydrochloride (PubChem CID 160864817) has the molecular formula C66H75Cl2F2N17O10 and a molecular weight of 1375.34 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-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-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;hydrochloride.

Molecular Properties

Compound Nameazetidin-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-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-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;hydrochloride
PubChem CID160864817
Molecular FormulaC66H75Cl2F2N17O10
Molecular Weight1375.34 g/mol
Exact Mass1373.52
IUPAC Nameazetidin-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-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-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;hydrochloride
SMILESCC(C)Nc1cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)cc(Cl)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.Cl.[C-]#[N+]c1cc(OC(C)C)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1
InChIInChI=1S/C18H20N4O3.C16H20ClN5O2.C16H16F2N4O2.C16H18N4O3.ClH/c1-12(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;1-10(2)19-14-8-12(7-13(17)20-14)16-18-9-22(21-16)6-5-15(23)24-11(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;/h6-13H,1-4H3;5-11H,1-4H3,(H,19,20);3-7,10H,8-9H2,1-2H3;3-7,10,14,17H,8-9H2,1-2H3;1H/b7-6-;6-5-;2*4-3-;
InChIKeyYJWMCNCBULMRRP-JAUAXHTGSA-N
XLogP10.82
TPSA291.05 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds21
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001375.34
LogP ≤ 510.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-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;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

(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-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 157087734
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-methoxy-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;hydrochloride
CID 157387288
azetidin-3-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-(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-methoxy-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;hydrochloride
CID 158205926
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-(2,6-dichloro-4-pyridinyl)-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-methoxy-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 158921992
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
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-[2-chloro-6-(propan-2-ylamino)-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-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 161801990
3-(3-methyl-5-propan-2-yloxyphenyl)-1-[(Z)-prop-1-enyl]-1,2,4-triazole;propan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-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 (E)-3-[3-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 158273872

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-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-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;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-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-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;hydrochloride (CID 160864817) 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-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-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;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-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-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;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-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-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;hydrochloride is CC(C)Nc1cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)cc(Cl)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.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-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-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;hydrochloride?
The InChIKey is YJWMCNCBULMRRP-JAUAXHTGSA-N. The full InChI is InChI=1S/C18H20N4O3.C16H20ClN5O2.C16H16F2N4O2.C16H18N4O3.ClH/c1-12(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;1-10(2)19-14-8-12(7-13(17)20-14)16-18-9-22(21-16)6-5-15(23)24-11(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;/h6-13H,1-4H3;5-11H,1-4H3,(H,19,20);3-7,10H,8-9H2,1-2H3;3-7,10,14,17H,8-9H2,1-2H3;1H/b7-6-;6-5-;2*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-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-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;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-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-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;hydrochloride has a molecular weight of 1375.34 g/mol, XLogP of 10.82, 21 rotatable bonds, 2 hydrogen bond donors, and 25 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-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-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;hydrochloride is sourced from PubChem (CID 160864817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).