2-fluoropropan-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-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methyl-5-pyridin-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate

C56H65FN10O9 — CID 157339476

IUPAC2-fluoropropan-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-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methyl-5-pyridin-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCc1cc(OC(C)C)cc(-c2ncn(/C=C\C(=O)OC(C)(C)F)n2)c1.Cc1cc(OC(C)C)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1.Cc1cc(Oc2ccccn2)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1
InChIInChI=1S/C20H20N4O3.C18H22FN3O3.C18H23N3O3/c1-14(2)26-19(25)7-9-24-13-22-20(23-24)16-10-15(3)11-17(12-16)27-18-6-4-5-8-21-18;1-12(2)24-15-9-13(3)8-14(10-15)17-20-11-22(21-17)7-6-16(23)25-18(4,5)19;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/h4-14H,1-3H3;6-12H,1-5H3;6-13H,1-5H3/b9-7-;2*7-6-
InChIKeyBGFPEVQEKDAADD-NUXVLERVSA-N
MW1041.19 g/mol
LogP11.09
Rot. Bonds18

About 2-fluoropropan-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-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methyl-5-pyridin-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate

2-fluoropropan-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-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methyl-5-pyridin-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 157339476) has the molecular formula C56H65FN10O9 and a molecular weight of 1041.19 g/mol. Its IUPAC name is 2-fluoropropan-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-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methyl-5-pyridin-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Name2-fluoropropan-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-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methyl-5-pyridin-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID157339476
Molecular FormulaC56H65FN10O9
Molecular Weight1041.19 g/mol
Exact Mass1040.49
IUPAC Name2-fluoropropan-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-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methyl-5-pyridin-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCc1cc(OC(C)C)cc(-c2ncn(/C=C\C(=O)OC(C)(C)F)n2)c1.Cc1cc(OC(C)C)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1.Cc1cc(Oc2ccccn2)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1
InChIInChI=1S/C20H20N4O3.C18H22FN3O3.C18H23N3O3/c1-14(2)26-19(25)7-9-24-13-22-20(23-24)16-10-15(3)11-17(12-16)27-18-6-4-5-8-21-18;1-12(2)24-15-9-13(3)8-14(10-15)17-20-11-22(21-17)7-6-16(23)25-18(4,5)19;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/h4-14H,1-3H3;6-12H,1-5H3;6-13H,1-5H3/b9-7-;2*7-6-
InChIKeyBGFPEVQEKDAADD-NUXVLERVSA-N
XLogP11.09
TPSA211.61 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001041.19
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-fluoropropan-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-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methyl-5-pyridin-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

pyridin-2-ylmethyl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386235
[(1S)-1-pyridin-2-ylethyl] (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503796
propan-2-yl (Z)-3-[3-[3-pyridin-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503865
Pyridin-2-ylmethyl 3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 66996123
propan-2-yl (E)-3-[3-[3-pyridin-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 66996698
Propan-2-yl 3-[3-[3-pyridin-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 66996701
[(1S)-1-pyridin-2-ylethyl] (E)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 66996924
[(1S)-1-pyridin-2-ylethyl] 3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 66996927
1-Pyridin-2-ylethyl 3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 66996929
pyridin-2-ylmethyl (E)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 66997091
(Z)-3-(3-(2-isopropoxy-6-(trifluoromethyl)pyridin-4-yl)-1H-1,2,4-triazol-1-yl)acrylic anhydride
CID 86672063
propan-2-yl (Z)-3-[3-[3-(difluoromethyl)-5-pyridin-2-yloxyphenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 89756705

Frequently Asked Questions

What is the IUPAC name of 2-fluoropropan-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-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methyl-5-pyridin-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of 2-fluoropropan-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-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methyl-5-pyridin-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate (CID 157339476) is 2-fluoropropan-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-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methyl-5-pyridin-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for 2-fluoropropan-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-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methyl-5-pyridin-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for 2-fluoropropan-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-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methyl-5-pyridin-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate is Cc1cc(OC(C)C)cc(-c2ncn(/C=C\C(=O)OC(C)(C)F)n2)c1.Cc1cc(OC(C)C)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1.Cc1cc(Oc2ccccn2)cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1.
What is the InChIKey of 2-fluoropropan-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-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methyl-5-pyridin-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is BGFPEVQEKDAADD-NUXVLERVSA-N. The full InChI is InChI=1S/C20H20N4O3.C18H22FN3O3.C18H23N3O3/c1-14(2)26-19(25)7-9-24-13-22-20(23-24)16-10-15(3)11-17(12-16)27-18-6-4-5-8-21-18;1-12(2)24-15-9-13(3)8-14(10-15)17-20-11-22(21-17)7-6-16(23)25-18(4,5)19;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/h4-14H,1-3H3;6-12H,1-5H3;6-13H,1-5H3/b9-7-;2*7-6-.
What are the key properties of 2-fluoropropan-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-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methyl-5-pyridin-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
2-fluoropropan-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-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methyl-5-pyridin-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 1041.19 g/mol, XLogP of 11.09, 18 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoropropan-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-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (Z)-3-[3-(3-methyl-5-pyridin-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 157339476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).