propan-2-yl (Z)-3-[3-[3-(trifluoromethyl)phenyl]-2H-triazol-1-yl]prop-2-enoate

C15H16F3N3O2 — CID 137354409

IUPACpropan-2-yl (Z)-3-[3-[3-(trifluoromethyl)phenyl]-2H-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)/C=C\N1C=CN(c2cccc(C(F)(F)F)c2)N1
InChIInChI=1S/C15H16F3N3O2/c1-11(2)23-14(22)6-7-20-8-9-21(19-20)13-5-3-4-12(10-13)15(16,17)18/h3-11,19H,1-2H3/b7-6-
InChIKeyFIBGYHJQPAIZIZ-SREVYHEPSA-N
MW327.31 g/mol
LogP3.18
Rot. Bonds4

About propan-2-yl (Z)-3-[3-[3-(trifluoromethyl)phenyl]-2H-triazol-1-yl]prop-2-enoate

propan-2-yl (Z)-3-[3-[3-(trifluoromethyl)phenyl]-2H-triazol-1-yl]prop-2-enoate (PubChem CID 137354409) has the molecular formula C15H16F3N3O2 and a molecular weight of 327.31 g/mol. Its IUPAC name is propan-2-yl (Z)-3-[3-[3-(trifluoromethyl)phenyl]-2H-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-3-[3-[3-(trifluoromethyl)phenyl]-2H-triazol-1-yl]prop-2-enoate
PubChem CID137354409
Molecular FormulaC15H16F3N3O2
Molecular Weight327.31 g/mol
Exact Mass327.12
IUPAC Namepropan-2-yl (Z)-3-[3-[3-(trifluoromethyl)phenyl]-2H-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)/C=C\N1C=CN(c2cccc(C(F)(F)F)c2)N1
InChIInChI=1S/C15H16F3N3O2/c1-11(2)23-14(22)6-7-20-8-9-21(19-20)13-5-3-4-12(10-13)15(16,17)18/h3-11,19H,1-2H3/b7-6-
InChIKeyFIBGYHJQPAIZIZ-SREVYHEPSA-N
XLogP3.18
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 66996105
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CID 58922520
propan-2-yl (Z)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrrol-1-yl]prop-2-enoate
CID 89402066
1-[4-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-yl]ethanone
CID 141362010
propan-2-yl (2Z)-2-[(2R,6S)-2,6-bis[3-(trifluoromethyl)phenyl]-1,3-dioxan-4-ylidene]acetate
CID 23863712
N-propan-2-yl-1-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide
CID 100816389
(2S)-N-propan-2-yl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 25384906
3-methylbutan-2-yl 3-(trifluoromethyl)benzoate
CID 91726241
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970965
[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-phenylprop-2-enoate
CID 7861007
propan-2-yl 2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate
CID 56543628
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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-3-[3-[3-(trifluoromethyl)phenyl]-2H-triazol-1-yl]prop-2-enoate?
The IUPAC name of propan-2-yl (Z)-3-[3-[3-(trifluoromethyl)phenyl]-2H-triazol-1-yl]prop-2-enoate (CID 137354409) is propan-2-yl (Z)-3-[3-[3-(trifluoromethyl)phenyl]-2H-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl (Z)-3-[3-[3-(trifluoromethyl)phenyl]-2H-triazol-1-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl (Z)-3-[3-[3-(trifluoromethyl)phenyl]-2H-triazol-1-yl]prop-2-enoate is CC(C)OC(=O)/C=C\N1C=CN(c2cccc(C(F)(F)F)c2)N1.
What is the InChIKey of propan-2-yl (Z)-3-[3-[3-(trifluoromethyl)phenyl]-2H-triazol-1-yl]prop-2-enoate?
The InChIKey is FIBGYHJQPAIZIZ-SREVYHEPSA-N. The full InChI is InChI=1S/C15H16F3N3O2/c1-11(2)23-14(22)6-7-20-8-9-21(19-20)13-5-3-4-12(10-13)15(16,17)18/h3-11,19H,1-2H3/b7-6-.
What are the key properties of propan-2-yl (Z)-3-[3-[3-(trifluoromethyl)phenyl]-2H-triazol-1-yl]prop-2-enoate?
propan-2-yl (Z)-3-[3-[3-(trifluoromethyl)phenyl]-2H-triazol-1-yl]prop-2-enoate has a molecular weight of 327.31 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-3-[3-[3-(trifluoromethyl)phenyl]-2H-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 137354409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).