propan-2-yl 3-[5-(3-fluoro-4-phenylphenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate

C20H19FN3O2+ — CID 76806712

IUPACpropan-2-yl 3-[5-(3-fluoro-4-phenylphenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate
SMILESCC(C)OC(=O)C=C[n+]1cnc(-c2ccc(-c3ccccc3)c(F)c2)[nH]1
InChIInChI=1S/C20H18FN3O2/c1-14(2)26-19(25)10-11-24-13-22-20(23-24)16-8-9-17(18(21)12-16)15-6-4-3-5-7-15/h3-14H,1-2H3/p+1
InChIKeyXEURSUSENNHSSK-UHFFFAOYSA-O
MW352.39 g/mol
LogP3.59
Rot. Bonds5

About propan-2-yl 3-[5-(3-fluoro-4-phenylphenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate

propan-2-yl 3-[5-(3-fluoro-4-phenylphenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate (PubChem CID 76806712) has the molecular formula C20H19FN3O2+ and a molecular weight of 352.39 g/mol. Its IUPAC name is propan-2-yl 3-[5-(3-fluoro-4-phenylphenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 3-[5-(3-fluoro-4-phenylphenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate
PubChem CID76806712
Molecular FormulaC20H19FN3O2+
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Namepropan-2-yl 3-[5-(3-fluoro-4-phenylphenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate
SMILESCC(C)OC(=O)C=C[n+]1cnc(-c2ccc(-c3ccccc3)c(F)c2)[nH]1
InChIInChI=1S/C20H18FN3O2/c1-14(2)26-19(25)10-11-24-13-22-20(23-24)16-8-9-17(18(21)12-16)15-6-4-3-5-7-15/h3-14H,1-2H3/p+1
InChIKeyXEURSUSENNHSSK-UHFFFAOYSA-O
XLogP3.59
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386401
propan-2-yl (Z)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53385867
propan-2-yl (Z)-3-[3-(3-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503723
(Z)-isopropyl 3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)acrylate
CID 53386343
propan-2-yl (Z)-3-[3-(3-fluoro-4-phenylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53385866
propan-2-yl (Z)-3-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386291
ethyl (Z)-3-[3-(3-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386396
ethyl (E)-3-[3-(3-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503668
propan-2-yl (Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503706
ethyl (E)-3-[3-(3,5-difluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503720
propan-2-yl (Z)-3-[5-(3-fluoro-4-phenylphenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate
CID 58503891
propan-2-yl (E)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 66996105

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[5-(3-fluoro-4-phenylphenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate?
The IUPAC name of propan-2-yl 3-[5-(3-fluoro-4-phenylphenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate (CID 76806712) is propan-2-yl 3-[5-(3-fluoro-4-phenylphenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl 3-[5-(3-fluoro-4-phenylphenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl 3-[5-(3-fluoro-4-phenylphenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate is CC(C)OC(=O)C=C[n+]1cnc(-c2ccc(-c3ccccc3)c(F)c2)[nH]1.
What is the InChIKey of propan-2-yl 3-[5-(3-fluoro-4-phenylphenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate?
The InChIKey is XEURSUSENNHSSK-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H18FN3O2/c1-14(2)26-19(25)10-11-24-13-22-20(23-24)16-8-9-17(18(21)12-16)15-6-4-3-5-7-15/h3-14H,1-2H3/p+1.
What are the key properties of propan-2-yl 3-[5-(3-fluoro-4-phenylphenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate?
propan-2-yl 3-[5-(3-fluoro-4-phenylphenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate has a molecular weight of 352.39 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[5-(3-fluoro-4-phenylphenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate is sourced from PubChem (CID 76806712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).