pyridin-2-ylmethyl (E)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate

C20H18F3N5O3 — CID 66997090

IUPACpyridin-2-ylmethyl (E)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)Oc1cc(-c2ncn(/C=C/C(=O)OCc3ccccn3)n2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H18F3N5O3/c1-13(2)31-17-10-14(9-16(26-17)20(21,22)23)19-25-12-28(27-19)8-6-18(29)30-11-15-5-3-4-7-24-15/h3-10,12-13H,11H2,1-2H3/b8-6+
InChIKeyRDCUMSWBRMGXEE-SOFGYWHQSA-N
MW433.39 g/mol
LogP3.76
Rot. Bonds7

About pyridin-2-ylmethyl (E)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate

pyridin-2-ylmethyl (E)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 66997090) has the molecular formula C20H18F3N5O3 and a molecular weight of 433.39 g/mol. Its IUPAC name is pyridin-2-ylmethyl (E)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepyridin-2-ylmethyl (E)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID66997090
Molecular FormulaC20H18F3N5O3
Molecular Weight433.39 g/mol
Exact Mass433.14
IUPAC Namepyridin-2-ylmethyl (E)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)Oc1cc(-c2ncn(/C=C/C(=O)OCc3ccccn3)n2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H18F3N5O3/c1-13(2)31-17-10-14(9-16(26-17)20(21,22)23)19-25-12-28(27-19)8-6-18(29)30-11-15-5-3-4-7-24-15/h3-10,12-13H,11H2,1-2H3/b8-6+
InChIKeyRDCUMSWBRMGXEE-SOFGYWHQSA-N
XLogP3.76
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 pyridin-2-ylmethyl (E)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of pyridin-2-ylmethyl (E)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 66997090) is pyridin-2-ylmethyl (E)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for pyridin-2-ylmethyl (E)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for pyridin-2-ylmethyl (E)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate is CC(C)Oc1cc(-c2ncn(/C=C/C(=O)OCc3ccccn3)n2)cc(C(F)(F)F)n1.
What is the InChIKey of pyridin-2-ylmethyl (E)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is RDCUMSWBRMGXEE-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H18F3N5O3/c1-13(2)31-17-10-14(9-16(26-17)20(21,22)23)19-25-12-28(27-19)8-6-18(29)30-11-15-5-3-4-7-24-15/h3-10,12-13H,11H2,1-2H3/b8-6+.
What are the key properties of pyridin-2-ylmethyl (E)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate?
pyridin-2-ylmethyl (E)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 433.39 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl (E)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 66997090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).