(E)-1-phenyl-3-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]prop-2-en-1-one

C22H17N4O+ — CID 20788359

IUPAC(E)-1-phenyl-3-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/[n+]1cccc(-c2n[nH]c(-c3ccccc3)n2)c1)c1ccccc1
InChIInChI=1S/C22H17N4O/c27-20(17-8-3-1-4-9-17)13-15-26-14-7-12-19(16-26)22-23-21(24-25-22)18-10-5-2-6-11-18/h1-16H,(H,23,24,25)/q+1/b15-13+
InChIKeyIXARMODBACUJAI-FYWRMAATSA-N
MW353.41 g/mol
LogP3.78
Rot. Bonds5

About (E)-1-phenyl-3-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]prop-2-en-1-one

(E)-1-phenyl-3-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]prop-2-en-1-one (PubChem CID 20788359) has the molecular formula C22H17N4O+ and a molecular weight of 353.41 g/mol. Its IUPAC name is (E)-1-phenyl-3-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-phenyl-3-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]prop-2-en-1-one
PubChem CID20788359
Molecular FormulaC22H17N4O+
Molecular Weight353.41 g/mol
Exact Mass353.14
IUPAC Name(E)-1-phenyl-3-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/[n+]1cccc(-c2n[nH]c(-c3ccccc3)n2)c1)c1ccccc1
InChIInChI=1S/C22H17N4O/c27-20(17-8-3-1-4-9-17)13-15-26-14-7-12-19(16-26)22-23-21(24-25-22)18-10-5-2-6-11-18/h1-16H,(H,23,24,25)/q+1/b15-13+
InChIKeyIXARMODBACUJAI-FYWRMAATSA-N
XLogP3.78
TPSA62.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 53.78
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 (E)-1-phenyl-3-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-phenyl-3-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]prop-2-en-1-one (CID 20788359) is (E)-1-phenyl-3-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-phenyl-3-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-phenyl-3-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]prop-2-en-1-one is O=C(/C=C/[n+]1cccc(-c2n[nH]c(-c3ccccc3)n2)c1)c1ccccc1.
What is the InChIKey of (E)-1-phenyl-3-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]prop-2-en-1-one?
The InChIKey is IXARMODBACUJAI-FYWRMAATSA-N. The full InChI is InChI=1S/C22H17N4O/c27-20(17-8-3-1-4-9-17)13-15-26-14-7-12-19(16-26)22-23-21(24-25-22)18-10-5-2-6-11-18/h1-16H,(H,23,24,25)/q+1/b15-13+.
What are the key properties of (E)-1-phenyl-3-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]prop-2-en-1-one?
(E)-1-phenyl-3-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]prop-2-en-1-one has a molecular weight of 353.41 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-phenyl-3-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]prop-2-en-1-one is sourced from PubChem (CID 20788359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).