(1Z)-1-[(4-methoxyphenyl)-phenylmethylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate

C22H17N3O3 — CID 12827823

IUPAC(1Z)-1-[(4-methoxyphenyl)-phenylmethylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate
SMILESCOc1ccc(/C(c2ccccc2)=[N+]2\N=C([O-])N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C22H17N3O3/c1-28-19-14-12-17(13-15-19)20(16-8-4-2-5-9-16)25-22(27)24(21(26)23-25)18-10-6-3-7-11-18/h2-15H,1H3/b25-20-
InChIKeyZUXXUWLVXRPUHX-QQTULTPQSA-N
MW371.40 g/mol
LogP2.82
Rot. Bonds4

About (1Z)-1-[(4-methoxyphenyl)-phenylmethylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate

(1Z)-1-[(4-methoxyphenyl)-phenylmethylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate (PubChem CID 12827823) has the molecular formula C22H17N3O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is (1Z)-1-[(4-methoxyphenyl)-phenylmethylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate.

Molecular Properties

Compound Name(1Z)-1-[(4-methoxyphenyl)-phenylmethylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate
PubChem CID12827823
Molecular FormulaC22H17N3O3
Molecular Weight371.40 g/mol
Exact Mass371.13
IUPAC Name(1Z)-1-[(4-methoxyphenyl)-phenylmethylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate
SMILESCOc1ccc(/C(c2ccccc2)=[N+]2\N=C([O-])N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C22H17N3O3/c1-28-19-14-12-17(13-15-19)20(16-8-4-2-5-9-16)25-22(27)24(21(26)23-25)18-10-6-3-7-11-18/h2-15H,1H3/b25-20-
InChIKeyZUXXUWLVXRPUHX-QQTULTPQSA-N
XLogP2.82
TPSA67.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[(4-methoxyphenyl)-phenylmethylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate?
The IUPAC name of (1Z)-1-[(4-methoxyphenyl)-phenylmethylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate (CID 12827823) is (1Z)-1-[(4-methoxyphenyl)-phenylmethylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate.
What is the SMILES notation for (1Z)-1-[(4-methoxyphenyl)-phenylmethylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate?
The canonical SMILES for (1Z)-1-[(4-methoxyphenyl)-phenylmethylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate is COc1ccc(/C(c2ccccc2)=[N+]2\N=C([O-])N(c3ccccc3)C2=O)cc1.
What is the InChIKey of (1Z)-1-[(4-methoxyphenyl)-phenylmethylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate?
The InChIKey is ZUXXUWLVXRPUHX-QQTULTPQSA-N. The full InChI is InChI=1S/C22H17N3O3/c1-28-19-14-12-17(13-15-19)20(16-8-4-2-5-9-16)25-22(27)24(21(26)23-25)18-10-6-3-7-11-18/h2-15H,1H3/b25-20-.
What are the key properties of (1Z)-1-[(4-methoxyphenyl)-phenylmethylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate?
(1Z)-1-[(4-methoxyphenyl)-phenylmethylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate has a molecular weight of 371.40 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[(4-methoxyphenyl)-phenylmethylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate is sourced from PubChem (CID 12827823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).