5-acetyl-1-[2-(4-methylphenyl)-2-oxoethyl]-3-phenyltriazol-1-ium-4-olate

C19H17N3O3 — CID 137183917

IUPAC5-acetyl-1-[2-(4-methylphenyl)-2-oxoethyl]-3-phenyltriazol-1-ium-4-olate
SMILESCC(=O)c1c([O-])n(-c2ccccc2)n[n+]1CC(=O)c1ccc(C)cc1
InChIInChI=1S/C19H17N3O3/c1-13-8-10-15(11-9-13)17(24)12-21-18(14(2)23)19(25)22(20-21)16-6-4-3-5-7-16/h3-11H,12H2,1-2H3
InChIKeyXVJDNOKWDZBLKM-UHFFFAOYSA-N
MW335.36 g/mol
LogP1.63
Rot. Bonds5

About 5-acetyl-1-[2-(4-methylphenyl)-2-oxoethyl]-3-phenyltriazol-1-ium-4-olate

5-acetyl-1-[2-(4-methylphenyl)-2-oxoethyl]-3-phenyltriazol-1-ium-4-olate (PubChem CID 137183917) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 5-acetyl-1-[2-(4-methylphenyl)-2-oxoethyl]-3-phenyltriazol-1-ium-4-olate.

Molecular Properties

Compound Name5-acetyl-1-[2-(4-methylphenyl)-2-oxoethyl]-3-phenyltriazol-1-ium-4-olate
PubChem CID137183917
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name5-acetyl-1-[2-(4-methylphenyl)-2-oxoethyl]-3-phenyltriazol-1-ium-4-olate
SMILESCC(=O)c1c([O-])n(-c2ccccc2)n[n+]1CC(=O)c1ccc(C)cc1
InChIInChI=1S/C19H17N3O3/c1-13-8-10-15(11-9-13)17(24)12-21-18(14(2)23)19(25)22(20-21)16-6-4-3-5-7-16/h3-11H,12H2,1-2H3
InChIKeyXVJDNOKWDZBLKM-UHFFFAOYSA-N
XLogP1.63
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-ethoxycarbonyl-1-[2-(4-methylphenyl)-2-oxoethyl]triazol-1-ium-4-olate
CID 53400044
copper bis(3-methyl-1-phenyl-4-propanoylpyrazol-5-olate)
CID 6515106
1-(4-methylphenyl)-3-phenylselanylpropan-1-one
CID 23246415
2-(2-bromopyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide
CID 21177477
1-(4-methylphenyl)-2-(1-phenylpyrrolo[3,2-c]pyridin-5-ium-5-yl)ethanone
CID 171432966
1-(4-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone iodide
CID 14438050
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 3166788
1-(4-methylphenyl)-2-propan-2-ylsulfanylethanone
CID 60885588
5-bromo-1-methyl-3-(4-methylphenyl)triazol-1-ium-4-olate
CID 134989821
2-[5-[(E)-2-(dimethylamino)ethenyl]-4-phenyltetrazol-1-ium-1-yl]-1-phenylethanone
CID 177449855
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39600510
(1Z)-1-[1,2-bis(4-methylphenyl)-2-oxoethylidene]-5-oxo-4-phenyl-1,2,4-triazol-1-ium-3-olate
CID 13358422

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-1-[2-(4-methylphenyl)-2-oxoethyl]-3-phenyltriazol-1-ium-4-olate?
The IUPAC name of 5-acetyl-1-[2-(4-methylphenyl)-2-oxoethyl]-3-phenyltriazol-1-ium-4-olate (CID 137183917) is 5-acetyl-1-[2-(4-methylphenyl)-2-oxoethyl]-3-phenyltriazol-1-ium-4-olate.
What is the SMILES notation for 5-acetyl-1-[2-(4-methylphenyl)-2-oxoethyl]-3-phenyltriazol-1-ium-4-olate?
The canonical SMILES for 5-acetyl-1-[2-(4-methylphenyl)-2-oxoethyl]-3-phenyltriazol-1-ium-4-olate is CC(=O)c1c([O-])n(-c2ccccc2)n[n+]1CC(=O)c1ccc(C)cc1.
What is the InChIKey of 5-acetyl-1-[2-(4-methylphenyl)-2-oxoethyl]-3-phenyltriazol-1-ium-4-olate?
The InChIKey is XVJDNOKWDZBLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-13-8-10-15(11-9-13)17(24)12-21-18(14(2)23)19(25)22(20-21)16-6-4-3-5-7-16/h3-11H,12H2,1-2H3.
What are the key properties of 5-acetyl-1-[2-(4-methylphenyl)-2-oxoethyl]-3-phenyltriazol-1-ium-4-olate?
5-acetyl-1-[2-(4-methylphenyl)-2-oxoethyl]-3-phenyltriazol-1-ium-4-olate has a molecular weight of 335.36 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-1-[2-(4-methylphenyl)-2-oxoethyl]-3-phenyltriazol-1-ium-4-olate is sourced from PubChem (CID 137183917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).