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

C20H19FN3O2+ — CID 58503891

IUPACpropan-2-yl (Z)-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/b11-10-
InChIKeyXEURSUSENNHSSK-KHPPLWFESA-O
MW352.39 g/mol
LogP3.59
Rot. Bonds5

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

propan-2-yl (Z)-3-[5-(3-fluoro-4-phenylphenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate (PubChem CID 58503891) has the molecular formula C20H19FN3O2+ and a molecular weight of 352.39 g/mol. Its IUPAC name is propan-2-yl (Z)-3-[5-(3-fluoro-4-phenylphenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-3-[5-(3-fluoro-4-phenylphenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate
PubChem CID58503891
Molecular FormulaC20H19FN3O2+
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Namepropan-2-yl (Z)-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/b11-10-
InChIKeyXEURSUSENNHSSK-KHPPLWFESA-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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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-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 (Z)-3-[5-(3-fluoro-4-phenylphenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate (CID 58503891) is propan-2-yl (Z)-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 (Z)-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 (Z)-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 (Z)-3-[5-(3-fluoro-4-phenylphenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate?
The InChIKey is XEURSUSENNHSSK-KHPPLWFESA-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/b11-10-.
What are the key properties of propan-2-yl (Z)-3-[5-(3-fluoro-4-phenylphenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate?
propan-2-yl (Z)-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 (Z)-3-[5-(3-fluoro-4-phenylphenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate is sourced from PubChem (CID 58503891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).