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

C21H19F3N4O2 — CID 121367825

IUPACpropan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate
SMILESCc1cc(-c2ncn(/C=C(/C(=O)OC(C)C)c3cccnc3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H19F3N4O2/c1-13(2)30-20(29)18(15-5-4-6-25-10-15)11-28-12-26-19(27-28)16-7-14(3)8-17(9-16)21(22,23)24/h4-13H,1-3H3/b18-11+
InChIKeyGFLOSQTWHHZADR-WOJGMQOQSA-N
MW416.40 g/mol
LogP4.62
Rot. Bonds5

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

propan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate (PubChem CID 121367825) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is propan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate
PubChem CID121367825
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC Namepropan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate
SMILESCc1cc(-c2ncn(/C=C(/C(=O)OC(C)C)c3cccnc3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H19F3N4O2/c1-13(2)30-20(29)18(15-5-4-6-25-10-15)11-28-12-26-19(27-28)16-7-14(3)8-17(9-16)21(22,23)24/h4-13H,1-3H3/b18-11+
InChIKeyGFLOSQTWHHZADR-WOJGMQOQSA-N
XLogP4.62
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.62
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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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate?
The IUPAC name of propan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate (CID 121367825) is propan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate.
What is the SMILES notation for propan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate?
The canonical SMILES for propan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate is Cc1cc(-c2ncn(/C=C(/C(=O)OC(C)C)c3cccnc3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of propan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate?
The InChIKey is GFLOSQTWHHZADR-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c1-13(2)30-20(29)18(15-5-4-6-25-10-15)11-28-12-26-19(27-28)16-7-14(3)8-17(9-16)21(22,23)24/h4-13H,1-3H3/b18-11+.
What are the key properties of propan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate?
propan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate has a molecular weight of 416.40 g/mol, XLogP of 4.62, 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)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate is sourced from PubChem (CID 121367825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).