N-(3,5-dimethylphenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide

C13H15N5O3 — CID 9420079

IUPACN-(3,5-dimethylphenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCc1cc(C)cc(NC(=O)Cn2nc([N+](=O)[O-])nc2C)c1
InChIInChI=1S/C13H15N5O3/c1-8-4-9(2)6-11(5-8)15-12(19)7-17-10(3)14-13(16-17)18(20)21/h4-6H,7H2,1-3H3,(H,15,19)
InChIKeyJVXVWNOOBXSKBC-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.75
Rot. Bonds4

About N-(3,5-dimethylphenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide

N-(3,5-dimethylphenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 9420079) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID9420079
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC NameN-(3,5-dimethylphenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCc1cc(C)cc(NC(=O)Cn2nc([N+](=O)[O-])nc2C)c1
InChIInChI=1S/C13H15N5O3/c1-8-4-9(2)6-11(5-8)15-12(19)7-17-10(3)14-13(16-17)18(20)21/h4-6H,7H2,1-3H3,(H,15,19)
InChIKeyJVXVWNOOBXSKBC-UHFFFAOYSA-N
XLogP1.75
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-dichlorophenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide
CID 9420133
N-(4-ethylphenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide
CID 9420088
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-(3,4-dimethylphenyl)acetamide
CID 577482
2-(3,5-dichloro-1,2,4-triazol-1-yl)-N-(3,5-dimethylphenyl)acetamide
CID 9420775
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-phenylacetamide
CID 555265
2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)-1-phenylethanone
CID 9420213
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]acetamide
CID 19525526
N-(4-methyl-3,5-dinitrophenyl)-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
CID 19530615
N-(3,5-dimethylphenyl)-2-indazol-1-ylacetamide
CID 20885361
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 103098844
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]acetamide
CID 19525221
N-(3,5-dimethylphenyl)-2-(ethylamino)acetamide
CID 54820628

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide (CID 9420079) is N-(3,5-dimethylphenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide is Cc1cc(C)cc(NC(=O)Cn2nc([N+](=O)[O-])nc2C)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is JVXVWNOOBXSKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-8-4-9(2)6-11(5-8)15-12(19)7-17-10(3)14-13(16-17)18(20)21/h4-6H,7H2,1-3H3,(H,15,19).
What are the key properties of N-(3,5-dimethylphenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide?
N-(3,5-dimethylphenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 289.30 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 9420079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).