pyrazin-2-ylmethyl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

C20H18F3N5O3 — CID 86298789

IUPACpyrazin-2-ylmethyl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)Oc1cc(-c2ncn(/C=C\C(=O)OCc3cnccn3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H18F3N5O3/c1-13(2)31-17-8-14(7-15(9-17)20(21,22)23)19-26-12-28(27-19)6-3-18(29)30-11-16-10-24-4-5-25-16/h3-10,12-13H,11H2,1-2H3/b6-3-
InChIKeyRFYSEAWQBKZCAE-UTCJRWHESA-N
MW433.39 g/mol
LogP3.76
Rot. Bonds7

About pyrazin-2-ylmethyl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

pyrazin-2-ylmethyl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 86298789) has the molecular formula C20H18F3N5O3 and a molecular weight of 433.39 g/mol. Its IUPAC name is pyrazin-2-ylmethyl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepyrazin-2-ylmethyl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID86298789
Molecular FormulaC20H18F3N5O3
Molecular Weight433.39 g/mol
Exact Mass433.14
IUPAC Namepyrazin-2-ylmethyl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)Oc1cc(-c2ncn(/C=C\C(=O)OCc3cnccn3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H18F3N5O3/c1-13(2)31-17-8-14(7-15(9-17)20(21,22)23)19-26-12-28(27-19)6-3-18(29)30-11-16-10-24-4-5-25-16/h3-10,12-13H,11H2,1-2H3/b6-3-
InChIKeyRFYSEAWQBKZCAE-UTCJRWHESA-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 pyrazin-2-ylmethyl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of pyrazin-2-ylmethyl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 86298789) is pyrazin-2-ylmethyl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for pyrazin-2-ylmethyl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for pyrazin-2-ylmethyl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is CC(C)Oc1cc(-c2ncn(/C=C\C(=O)OCc3cnccn3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of pyrazin-2-ylmethyl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is RFYSEAWQBKZCAE-UTCJRWHESA-N. The full InChI is InChI=1S/C20H18F3N5O3/c1-13(2)31-17-8-14(7-15(9-17)20(21,22)23)19-26-12-28(27-19)6-3-18(29)30-11-16-10-24-4-5-25-16/h3-10,12-13H,11H2,1-2H3/b6-3-.
What are the key properties of pyrazin-2-ylmethyl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
pyrazin-2-ylmethyl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-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 pyrazin-2-ylmethyl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 86298789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).