propan-2-yl (E)-2-(furan-3-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

C20H18F3N3O3 — CID 121367867

IUPACpropan-2-yl (E)-2-(furan-3-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCc1cc(-c2ncn(/C=C(/C(=O)OC(C)C)c3ccoc3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H18F3N3O3/c1-12(2)29-19(27)17(14-4-5-28-10-14)9-26-11-24-18(25-26)15-6-13(3)7-16(8-15)20(21,22)23/h4-12H,1-3H3/b17-9+
InChIKeyVHWOZIQMGQGFPS-RQZCQDPDSA-N
MW405.38 g/mol
LogP4.82
Rot. Bonds5

About propan-2-yl (E)-2-(furan-3-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

propan-2-yl (E)-2-(furan-3-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 121367867) has the molecular formula C20H18F3N3O3 and a molecular weight of 405.38 g/mol. Its IUPAC name is propan-2-yl (E)-2-(furan-3-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-2-(furan-3-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID121367867
Molecular FormulaC20H18F3N3O3
Molecular Weight405.38 g/mol
Exact Mass405.13
IUPAC Namepropan-2-yl (E)-2-(furan-3-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCc1cc(-c2ncn(/C=C(/C(=O)OC(C)C)c3ccoc3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H18F3N3O3/c1-12(2)29-19(27)17(14-4-5-28-10-14)9-26-11-24-18(25-26)15-6-13(3)7-16(8-15)20(21,22)23/h4-12H,1-3H3/b17-9+
InChIKeyVHWOZIQMGQGFPS-RQZCQDPDSA-N
XLogP4.82
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate
CID 121367827
propan-2-yl (Z)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 121367864
propan-2-yl 2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 158499219
propan-2-yl (E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 121367880
propan-2-yl 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)prop-2-enoate
CID 123227707
propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate
CID 121367933
propan-2-yl (E)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-methoxy-3-pyridinyl)prop-2-enoate
CID 121369377
propan-2-yl (E)-2-iodo-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 156663942
(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide
CID 130346769
(Z)-2-(6-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide
CID 130346756
ethyl (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate
CID 156695946
lithium;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoic acid;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate;hydroxide;hydrate
CID 161107818

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-2-(furan-3-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of propan-2-yl (E)-2-(furan-3-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 121367867) is propan-2-yl (E)-2-(furan-3-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl (E)-2-(furan-3-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl (E)-2-(furan-3-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is Cc1cc(-c2ncn(/C=C(/C(=O)OC(C)C)c3ccoc3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of propan-2-yl (E)-2-(furan-3-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is VHWOZIQMGQGFPS-RQZCQDPDSA-N. The full InChI is InChI=1S/C20H18F3N3O3/c1-12(2)29-19(27)17(14-4-5-28-10-14)9-26-11-24-18(25-26)15-6-13(3)7-16(8-15)20(21,22)23/h4-12H,1-3H3/b17-9+.
What are the key properties of propan-2-yl (E)-2-(furan-3-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
propan-2-yl (E)-2-(furan-3-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 405.38 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-2-(furan-3-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 121367867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).