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

C21H21N5O3 — CID 90542476

IUPACN-(4-acetamidophenyl)-2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetamide
SMILESCC(=O)Nc1ccc(NC(=O)Cn2nc(C3CC3)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C21H21N5O3/c1-14(27)22-16-9-11-17(12-10-16)23-19(28)13-25-21(29)26(18-5-3-2-4-6-18)20(24-25)15-7-8-15/h2-6,9-12,15H,7-8,13H2,1H3,(H,22,27)(H,23,28)
InChIKeyNXZUXDYPGXPKOA-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.51
Rot. Bonds6

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

N-(4-acetamidophenyl)-2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetamide (PubChem CID 90542476) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetamide
PubChem CID90542476
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC NameN-(4-acetamidophenyl)-2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetamide
SMILESCC(=O)Nc1ccc(NC(=O)Cn2nc(C3CC3)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C21H21N5O3/c1-14(27)22-16-9-11-17(12-10-16)23-19(28)13-25-21(29)26(18-5-3-2-4-6-18)20(24-25)15-7-8-15/h2-6,9-12,15H,7-8,13H2,1H3,(H,22,27)(H,23,28)
InChIKeyNXZUXDYPGXPKOA-UHFFFAOYSA-N
XLogP2.51
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)-N-(4-nitrophenyl)acetamide
CID 90542479
2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)-N-(2-fluorophenyl)acetamide
CID 90542463
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
1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methylphenyl)urea
CID 90542072
N-(4-acetamidophenyl)-2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide
CID 121118332
2-[2-(4-chlorophenyl)-2-oxoethyl]-5-cyclopropyl-4-phenyl-1,2,4-triazol-3-one
CID 90542428
1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-propan-2-ylurea
CID 90542092
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-methyl-2-[4-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide
CID 71793786
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 N-(4-acetamidophenyl)-2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(4-acetamidophenyl)-2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetamide (CID 90542476) is N-(4-acetamidophenyl)-2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetamide is CC(=O)Nc1ccc(NC(=O)Cn2nc(C3CC3)n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetamide?
The InChIKey is NXZUXDYPGXPKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-14(27)22-16-9-11-17(12-10-16)23-19(28)13-25-21(29)26(18-5-3-2-4-6-18)20(24-25)15-7-8-15/h2-6,9-12,15H,7-8,13H2,1H3,(H,22,27)(H,23,28).
What are the key properties of N-(4-acetamidophenyl)-2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetamide?
N-(4-acetamidophenyl)-2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetamide has a molecular weight of 391.43 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 90542476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).