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

C21H18F4N4O2 — CID 121369265

IUPACpropan-2-yl (Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate
SMILESCC(C)OC(=O)/C(=C\n1cnc(-c2cc(CF)cc(C(F)(F)F)c2)n1)c1cccnc1
InChIInChI=1S/C21H18F4N4O2/c1-13(2)31-20(30)18(15-4-3-5-26-10-15)11-29-12-27-19(28-29)16-6-14(9-22)7-17(8-16)21(23,24)25/h3-8,10-13H,9H2,1-2H3/b18-11-
InChIKeyDVAKJUZFIXBROU-WQRHYEAKSA-N
MW434.39 g/mol
LogP4.78
Rot. Bonds6

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

propan-2-yl (Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate (PubChem CID 121369265) has the molecular formula C21H18F4N4O2 and a molecular weight of 434.39 g/mol. Its IUPAC name is propan-2-yl (Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate
PubChem CID121369265
Molecular FormulaC21H18F4N4O2
Molecular Weight434.39 g/mol
Exact Mass434.14
IUPAC Namepropan-2-yl (Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate
SMILESCC(C)OC(=O)/C(=C\n1cnc(-c2cc(CF)cc(C(F)(F)F)c2)n1)c1cccnc1
InChIInChI=1S/C21H18F4N4O2/c1-13(2)31-20(30)18(15-4-3-5-26-10-15)11-29-12-27-19(28-29)16-6-14(9-22)7-17(8-16)21(23,24)25/h3-8,10-13H,9H2,1-2H3/b18-11-
InChIKeyDVAKJUZFIXBROU-WQRHYEAKSA-N
XLogP4.78
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 54.78
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 (Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate?
The IUPAC name of propan-2-yl (Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate (CID 121369265) is propan-2-yl (Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate.
What is the SMILES notation for propan-2-yl (Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate?
The canonical SMILES for propan-2-yl (Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate is CC(C)OC(=O)/C(=C\n1cnc(-c2cc(CF)cc(C(F)(F)F)c2)n1)c1cccnc1.
What is the InChIKey of propan-2-yl (Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate?
The InChIKey is DVAKJUZFIXBROU-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H18F4N4O2/c1-13(2)31-20(30)18(15-4-3-5-26-10-15)11-29-12-27-19(28-29)16-6-14(9-22)7-17(8-16)21(23,24)25/h3-8,10-13H,9H2,1-2H3/b18-11-.
What are the key properties of propan-2-yl (Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate?
propan-2-yl (Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate has a molecular weight of 434.39 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate is sourced from PubChem (CID 121369265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).