(E)-3-[3-[2-tert-butyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoic acid

C19H17F3N6O2 — CID 168984023

IUPAC(E)-3-[3-[2-tert-butyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoic acid
SMILESCC(C)(C)c1cc(-c2ncn(/C=C(/C(=O)O)c3cncnc3)n2)cc(C(F)(F)F)n1
InChIInChI=1S/C19H17F3N6O2/c1-18(2,3)14-4-11(5-15(26-14)19(20,21)22)16-25-10-28(27-16)8-13(17(29)30)12-6-23-9-24-7-12/h4-10H,1-3H3,(H,29,30)/b13-8+
InChIKeyHNPUOITXUOMCFY-MDWZMJQESA-N
MW418.38 g/mol
LogP3.53
Rot. Bonds4

About (E)-3-[3-[2-tert-butyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoic acid

(E)-3-[3-[2-tert-butyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoic acid (PubChem CID 168984023) has the molecular formula C19H17F3N6O2 and a molecular weight of 418.38 g/mol. Its IUPAC name is (E)-3-[3-[2-tert-butyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[2-tert-butyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoic acid
PubChem CID168984023
Molecular FormulaC19H17F3N6O2
Molecular Weight418.38 g/mol
Exact Mass418.14
IUPAC Name(E)-3-[3-[2-tert-butyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoic acid
SMILESCC(C)(C)c1cc(-c2ncn(/C=C(/C(=O)O)c3cncnc3)n2)cc(C(F)(F)F)n1
InChIInChI=1S/C19H17F3N6O2/c1-18(2,3)14-4-11(5-15(26-14)19(20,21)22)16-25-10-28(27-16)8-13(17(29)30)12-6-23-9-24-7-12/h4-10H,1-3H3,(H,29,30)/b13-8+
InChIKeyHNPUOITXUOMCFY-MDWZMJQESA-N
XLogP3.53
TPSA106.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 53.53
H-Bond Donors ≤ 51
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 (E)-3-[3-[2-tert-butyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoic acid?
The IUPAC name of (E)-3-[3-[2-tert-butyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoic acid (CID 168984023) is (E)-3-[3-[2-tert-butyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[2-tert-butyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[2-tert-butyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoic acid is CC(C)(C)c1cc(-c2ncn(/C=C(/C(=O)O)c3cncnc3)n2)cc(C(F)(F)F)n1.
What is the InChIKey of (E)-3-[3-[2-tert-butyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoic acid?
The InChIKey is HNPUOITXUOMCFY-MDWZMJQESA-N. The full InChI is InChI=1S/C19H17F3N6O2/c1-18(2,3)14-4-11(5-15(26-14)19(20,21)22)16-25-10-28(27-16)8-13(17(29)30)12-6-23-9-24-7-12/h4-10H,1-3H3,(H,29,30)/b13-8+.
What are the key properties of (E)-3-[3-[2-tert-butyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoic acid?
(E)-3-[3-[2-tert-butyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoic acid has a molecular weight of 418.38 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-tert-butyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoic acid is sourced from PubChem (CID 168984023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).