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

C12H13N5O3 — CID 749656

IUPACN-(3,4-dimethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCc1ccc(NC(=O)Cn2cnc([N+](=O)[O-])n2)cc1C
InChIInChI=1S/C12H13N5O3/c1-8-3-4-10(5-9(8)2)14-11(18)6-16-7-13-12(15-16)17(19)20/h3-5,7H,6H2,1-2H3,(H,14,18)
InChIKeyGUACIFDCHGGZEO-UHFFFAOYSA-N
MW275.27 g/mol
LogP1.44
Rot. Bonds4

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

N-(3,4-dimethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 749656) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID749656
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC NameN-(3,4-dimethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCc1ccc(NC(=O)Cn2cnc([N+](=O)[O-])n2)cc1C
InChIInChI=1S/C12H13N5O3/c1-8-3-4-10(5-9(8)2)14-11(18)6-16-7-13-12(15-16)17(19)20/h3-5,7H,6H2,1-2H3,(H,14,18)
InChIKeyGUACIFDCHGGZEO-UHFFFAOYSA-N
XLogP1.44
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 51.44
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-(3,4-dimethylphenyl)-7-oxo-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
CID 4887374
1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide
CID 44601554
1-[3-(benzylamino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide
CID 45281067
2-(3-nitro-1,2,4-triazol-1-yl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 52280991
N-[4-(4-cyanophenyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 118732528
N-[4-(4-chlorophenyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 118732530
2-(3-nitro-1,2,4-triazol-1-yl)-N-(3-phenylphenyl)acetamide
CID 122188138
N-(4-benzylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 122188140
2-(3-Nitro-1,2,4-triazol-1-yl)-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 122195186
3-(3-nitro-1,2,4-triazol-1-yl)-N-(3-phenylphenyl)propanamide
CID 145965809
N-[4-(4-cyanophenyl)phenyl]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide
CID 162673839
N-1-naphthyl-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 5002105

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 749656) is N-(3,4-dimethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is Cc1ccc(NC(=O)Cn2cnc([N+](=O)[O-])n2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is GUACIFDCHGGZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-8-3-4-10(5-9(8)2)14-11(18)6-16-7-13-12(15-16)17(19)20/h3-5,7H,6H2,1-2H3,(H,14,18).
What are the key properties of N-(3,4-dimethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-(3,4-dimethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 275.27 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 749656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).