(1Z)-1-[1,2-bis(4-methylphenyl)-2-oxoethylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate

C24H19N3O3 — CID 13358422

IUPAC(1Z)-1-[1,2-bis(4-methylphenyl)-2-oxoethylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate
SMILESCc1ccc(C(=O)/C(c2ccc(C)cc2)=[N+]2\N=C([O-])N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C24H19N3O3/c1-16-8-12-18(13-9-16)21(22(28)19-14-10-17(2)11-15-19)27-24(30)26(23(29)25-27)20-6-4-3-5-7-20/h3-15H,1-2H3
InChIKeyANESWJQFPVPKBZ-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.26
Rot. Bonds4

About (1Z)-1-[1,2-bis(4-methylphenyl)-2-oxoethylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate

(1Z)-1-[1,2-bis(4-methylphenyl)-2-oxoethylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate (PubChem CID 13358422) has the molecular formula C24H19N3O3 and a molecular weight of 397.43 g/mol. Its IUPAC name is (1Z)-1-[1,2-bis(4-methylphenyl)-2-oxoethylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate.

Molecular Properties

Compound Name(1Z)-1-[1,2-bis(4-methylphenyl)-2-oxoethylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate
PubChem CID13358422
Molecular FormulaC24H19N3O3
Molecular Weight397.43 g/mol
Exact Mass397.14
IUPAC Name(1Z)-1-[1,2-bis(4-methylphenyl)-2-oxoethylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate
SMILESCc1ccc(C(=O)/C(c2ccc(C)cc2)=[N+]2\N=C([O-])N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C24H19N3O3/c1-16-8-12-18(13-9-16)21(22(28)19-14-10-17(2)11-15-19)27-24(30)26(23(29)25-27)20-6-4-3-5-7-20/h3-15H,1-2H3
InChIKeyANESWJQFPVPKBZ-UHFFFAOYSA-N
XLogP3.26
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.26
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-[1,2-bis(4-methylphenyl)-2-oxoethylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate?
The IUPAC name of (1Z)-1-[1,2-bis(4-methylphenyl)-2-oxoethylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate (CID 13358422) is (1Z)-1-[1,2-bis(4-methylphenyl)-2-oxoethylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate.
What is the SMILES notation for (1Z)-1-[1,2-bis(4-methylphenyl)-2-oxoethylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate?
The canonical SMILES for (1Z)-1-[1,2-bis(4-methylphenyl)-2-oxoethylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate is Cc1ccc(C(=O)/C(c2ccc(C)cc2)=[N+]2\N=C([O-])N(c3ccccc3)C2=O)cc1.
What is the InChIKey of (1Z)-1-[1,2-bis(4-methylphenyl)-2-oxoethylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate?
The InChIKey is ANESWJQFPVPKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O3/c1-16-8-12-18(13-9-16)21(22(28)19-14-10-17(2)11-15-19)27-24(30)26(23(29)25-27)20-6-4-3-5-7-20/h3-15H,1-2H3.
What are the key properties of (1Z)-1-[1,2-bis(4-methylphenyl)-2-oxoethylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate?
(1Z)-1-[1,2-bis(4-methylphenyl)-2-oxoethylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate has a molecular weight of 397.43 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[1,2-bis(4-methylphenyl)-2-oxoethylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate is sourced from PubChem (CID 13358422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).