N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxo-3-phenylpropanamide

C12H12N4O2 — CID 110473163

IUPACN-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxo-3-phenylpropanamide
SMILESCc1nc(NC(=O)CC(=O)c2ccccc2)n[nH]1
InChIInChI=1S/C12H12N4O2/c1-8-13-12(16-15-8)14-11(18)7-10(17)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H2,13,14,15,16,18)
InChIKeyONWOZMBIDOTXEV-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.32
Rot. Bonds4

About N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxo-3-phenylpropanamide

N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxo-3-phenylpropanamide (PubChem CID 110473163) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxo-3-phenylpropanamide.

Molecular Properties

Compound NameN-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxo-3-phenylpropanamide
PubChem CID110473163
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC NameN-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxo-3-phenylpropanamide
SMILESCc1nc(NC(=O)CC(=O)c2ccccc2)n[nH]1
InChIInChI=1S/C12H12N4O2/c1-8-13-12(16-15-8)14-11(18)7-10(17)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H2,13,14,15,16,18)
InChIKeyONWOZMBIDOTXEV-UHFFFAOYSA-N
XLogP1.32
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoethyl]benzoic acid
CID 113431532
N-(5-methyl-1H-pyrazol-3-yl)-3-oxo-3-phenylpropanamide
CID 110463355
1-benzyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)urea
CID 107653962
2-(2-methoxyphenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
CID 78927640
3-oxo-3-phenyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 110473196
2-methoxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
CID 78927542
2-(4-aminophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
CID 110472728
N-(5-methyl-1H-1,2,4-triazol-3-yl)pyridine-3-carboxamide
CID 78928131
2-ethoxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
CID 78927633
2-(3,5-dimethylpyrazol-1-yl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
CID 78927996
N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-propan-2-ylsulfanylacetamide
CID 78928156
3-(4-methylphenoxy)-N-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
CID 78927615

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxo-3-phenylpropanamide?
The IUPAC name of N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxo-3-phenylpropanamide (CID 110473163) is N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxo-3-phenylpropanamide.
What is the SMILES notation for N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxo-3-phenylpropanamide?
The canonical SMILES for N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxo-3-phenylpropanamide is Cc1nc(NC(=O)CC(=O)c2ccccc2)n[nH]1.
What is the InChIKey of N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxo-3-phenylpropanamide?
The InChIKey is ONWOZMBIDOTXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c1-8-13-12(16-15-8)14-11(18)7-10(17)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H2,13,14,15,16,18).
What are the key properties of N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxo-3-phenylpropanamide?
N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxo-3-phenylpropanamide has a molecular weight of 244.25 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxo-3-phenylpropanamide is sourced from PubChem (CID 110473163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).