propan-2-yl (E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

C15H14F3N3O2 — CID 66996105

IUPACpropan-2-yl (E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)/C=C/n1cnc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C15H14F3N3O2/c1-10(2)23-13(22)6-7-21-9-19-14(20-21)11-4-3-5-12(8-11)15(16,17)18/h3-10H,1-2H3/b7-6+
InChIKeyKKZDMESAUYYZBZ-VOTSOKGWSA-N
MW325.29 g/mol
LogP3.39
Rot. Bonds4

About propan-2-yl (E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

propan-2-yl (E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 66996105) has the molecular formula C15H14F3N3O2 and a molecular weight of 325.29 g/mol. Its IUPAC name is propan-2-yl (E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID66996105
Molecular FormulaC15H14F3N3O2
Molecular Weight325.29 g/mol
Exact Mass325.10
IUPAC Namepropan-2-yl (E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)/C=C/n1cnc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C15H14F3N3O2/c1-10(2)23-13(22)6-7-21-9-19-14(20-21)11-4-3-5-12(8-11)15(16,17)18/h3-10H,1-2H3/b7-6+
InChIKeyKKZDMESAUYYZBZ-VOTSOKGWSA-N
XLogP3.39
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of propan-2-yl (E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 66996105) is propan-2-yl (E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl (E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl (E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is CC(C)OC(=O)/C=C/n1cnc(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of propan-2-yl (E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is KKZDMESAUYYZBZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H14F3N3O2/c1-10(2)23-13(22)6-7-21-9-19-14(20-21)11-4-3-5-12(8-11)15(16,17)18/h3-10H,1-2H3/b7-6+.
What are the key properties of propan-2-yl (E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
propan-2-yl (E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 325.29 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 66996105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).