2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)-N-(4-nitrophenyl)acetamide

C19H17N5O4 — CID 90542479

IUPAC2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)-N-(4-nitrophenyl)acetamide
SMILESO=C(Cn1nc(C2CC2)n(-c2ccccc2)c1=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17N5O4/c25-17(20-14-8-10-16(11-9-14)24(27)28)12-22-19(26)23(15-4-2-1-3-5-15)18(21-22)13-6-7-13/h1-5,8-11,13H,6-7,12H2,(H,20,25)
InChIKeyZDLLDUNFSIMGLR-UHFFFAOYSA-N
MW379.38 g/mol
LogP2.46
Rot. Bonds6

About 2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)-N-(4-nitrophenyl)acetamide

2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)-N-(4-nitrophenyl)acetamide (PubChem CID 90542479) has the molecular formula C19H17N5O4 and a molecular weight of 379.38 g/mol. Its IUPAC name is 2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)-N-(4-nitrophenyl)acetamide
PubChem CID90542479
Molecular FormulaC19H17N5O4
Molecular Weight379.38 g/mol
Exact Mass379.13
IUPAC Name2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)-N-(4-nitrophenyl)acetamide
SMILESO=C(Cn1nc(C2CC2)n(-c2ccccc2)c1=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17N5O4/c25-17(20-14-8-10-16(11-9-14)24(27)28)12-22-19(26)23(15-4-2-1-3-5-15)18(21-22)13-6-7-13/h1-5,8-11,13H,6-7,12H2,(H,20,25)
InChIKeyZDLLDUNFSIMGLR-UHFFFAOYSA-N
XLogP2.46
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)-N-(4-nitrophenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-acetamidophenyl)-2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetamide
CID 90542476
2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)-N-(2-fluorophenyl)acetamide
CID 90542463
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-4-nitrobenzenesulfonamide
CID 90542733
2-[3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(4-nitrophenyl)acetamide
CID 121070037
2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)-N-(2,4-dimethylphenyl)acetamide
CID 90542404
ethyl 2-[[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetyl]amino]benzoate
CID 90542475
2-(2,5-dioxo-4-phenylimidazolidin-1-yl)-N-(4-nitrophenyl)acetamide
CID 84571824
2-[2-(4-chlorophenyl)-2-oxoethyl]-5-cyclopropyl-4-phenyl-1,2,4-triazol-3-one
CID 90542428
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-4-(diethylsulfamoyl)benzamide
CID 90541993
1-(1,3-benzodioxol-5-yl)-3-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]urea
CID 71793456
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-2-indol-1-ylacetamide
CID 90541860
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 90542048

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)-N-(4-nitrophenyl)acetamide (CID 90542479) is 2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)-N-(4-nitrophenyl)acetamide is O=C(Cn1nc(C2CC2)n(-c2ccccc2)c1=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)-N-(4-nitrophenyl)acetamide?
The InChIKey is ZDLLDUNFSIMGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4/c25-17(20-14-8-10-16(11-9-14)24(27)28)12-22-19(26)23(15-4-2-1-3-5-15)18(21-22)13-6-7-13/h1-5,8-11,13H,6-7,12H2,(H,20,25).
What are the key properties of 2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)-N-(4-nitrophenyl)acetamide?
2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)-N-(4-nitrophenyl)acetamide has a molecular weight of 379.38 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 90542479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).