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

C20H18F3N5O2 — CID 121367852

IUPACpropan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate
SMILESCc1cc(-c2ncn(/C=C(/C(=O)OC(C)C)c3cncnc3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H18F3N5O2/c1-12(2)30-19(29)17(15-7-24-10-25-8-15)9-28-11-26-18(27-28)14-4-13(3)5-16(6-14)20(21,22)23/h4-12H,1-3H3/b17-9+
InChIKeyAKPUNDWVZQGHOJ-RQZCQDPDSA-N
MW417.39 g/mol
LogP4.01
Rot. Bonds5

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

propan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate (PubChem CID 121367852) has the molecular formula C20H18F3N5O2 and a molecular weight of 417.39 g/mol. Its IUPAC name is propan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate
PubChem CID121367852
Molecular FormulaC20H18F3N5O2
Molecular Weight417.39 g/mol
Exact Mass417.14
IUPAC Namepropan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate
SMILESCc1cc(-c2ncn(/C=C(/C(=O)OC(C)C)c3cncnc3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H18F3N5O2/c1-12(2)30-19(29)17(15-7-24-10-25-8-15)9-28-11-26-18(27-28)14-4-13(3)5-16(6-14)20(21,22)23/h4-12H,1-3H3/b17-9+
InChIKeyAKPUNDWVZQGHOJ-RQZCQDPDSA-N
XLogP4.01
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-pyrimidin-5-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-pyrimidin-5-ylprop-2-enoate (CID 121367852) is propan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-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-pyrimidin-5-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-pyrimidin-5-ylprop-2-enoate is Cc1cc(-c2ncn(/C=C(/C(=O)OC(C)C)c3cncnc3)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-pyrimidin-5-ylprop-2-enoate?
The InChIKey is AKPUNDWVZQGHOJ-RQZCQDPDSA-N. The full InChI is InChI=1S/C20H18F3N5O2/c1-12(2)30-19(29)17(15-7-24-10-25-8-15)9-28-11-26-18(27-28)14-4-13(3)5-16(6-14)20(21,22)23/h4-12H,1-3H3/b17-9+.
What are the key properties of propan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate?
propan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate has a molecular weight of 417.39 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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-pyrimidin-5-ylprop-2-enoate is sourced from PubChem (CID 121367852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).