2-(4-methylphenyl)-2-oxo-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide

C19H18N4O2 — CID 94448741

IUPAC2-(4-methylphenyl)-2-oxo-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
SMILESCc1ccc(C(=O)C(=O)N[C@@H](C)c2ccc(-n3cncn3)cc2)cc1
InChIInChI=1S/C19H18N4O2/c1-13-3-5-16(6-4-13)18(24)19(25)22-14(2)15-7-9-17(10-8-15)23-12-20-11-21-23/h3-12,14H,1-2H3,(H,22,25)/t14-/m0/s1
InChIKeyVZIFKSGTJQNEBY-AWEZNQCLSA-N
MW334.38 g/mol
LogP2.64
Rot. Bonds5

About 2-(4-methylphenyl)-2-oxo-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide

2-(4-methylphenyl)-2-oxo-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide (PubChem CID 94448741) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-(4-methylphenyl)-2-oxo-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-methylphenyl)-2-oxo-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
PubChem CID94448741
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name2-(4-methylphenyl)-2-oxo-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
SMILESCc1ccc(C(=O)C(=O)N[C@@H](C)c2ccc(-n3cncn3)cc2)cc1
InChIInChI=1S/C19H18N4O2/c1-13-3-5-16(6-4-13)18(24)19(25)22-14(2)15-7-9-17(10-8-15)23-12-20-11-21-23/h3-12,14H,1-2H3,(H,22,25)/t14-/m0/s1
InChIKeyVZIFKSGTJQNEBY-AWEZNQCLSA-N
XLogP2.64
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,4-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9470834
6-chloro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyridine-3-carboxamide
CID 51197578
2-methyl-1,3-dioxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]isoindole-5-carboxamide
CID 39964916
2-amino-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide;hydrochloride
CID 119271884
4-(methylsulfamoyl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 51221629
4-(1,3-oxazol-5-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 47059602
2-(4-methylphenyl)-2-oxo-N-(1-phenylethyl)acetamide
CID 47121155
4-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 8814747
4-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672318
1-methyl-2-oxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyridine-4-carboxamide
CID 35710633
3,5-dimethoxy-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 7582937
4-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-thiazole-2-carboxamide
CID 95784465

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-2-oxo-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide?
The IUPAC name of 2-(4-methylphenyl)-2-oxo-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide (CID 94448741) is 2-(4-methylphenyl)-2-oxo-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-(4-methylphenyl)-2-oxo-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide?
The canonical SMILES for 2-(4-methylphenyl)-2-oxo-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide is Cc1ccc(C(=O)C(=O)N[C@@H](C)c2ccc(-n3cncn3)cc2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-2-oxo-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide?
The InChIKey is VZIFKSGTJQNEBY-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H18N4O2/c1-13-3-5-16(6-4-13)18(24)19(25)22-14(2)15-7-9-17(10-8-15)23-12-20-11-21-23/h3-12,14H,1-2H3,(H,22,25)/t14-/m0/s1.
What are the key properties of 2-(4-methylphenyl)-2-oxo-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide?
2-(4-methylphenyl)-2-oxo-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide has a molecular weight of 334.38 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-2-oxo-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide is sourced from PubChem (CID 94448741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).