5-(2,4-dinitrophenyl)-2H-triazole-4-carboxamide

C9H6N6O5 — CID 169402058

IUPAC5-(2,4-dinitrophenyl)-2H-triazole-4-carboxamide
SMILESNC(=O)c1n[nH]nc1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H6N6O5/c10-9(16)8-7(11-13-12-8)5-2-1-4(14(17)18)3-6(5)15(19)20/h1-3H,(H2,10,16)(H,11,12,13)
InChIKeyJJHNPXMGMBFJNA-UHFFFAOYSA-N
MW278.18 g/mol
LogP0.39
Rot. Bonds4

About 5-(2,4-dinitrophenyl)-2H-triazole-4-carboxamide

5-(2,4-dinitrophenyl)-2H-triazole-4-carboxamide (PubChem CID 169402058) has the molecular formula C9H6N6O5 and a molecular weight of 278.18 g/mol. Its IUPAC name is 5-(2,4-dinitrophenyl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound Name5-(2,4-dinitrophenyl)-2H-triazole-4-carboxamide
PubChem CID169402058
Molecular FormulaC9H6N6O5
Molecular Weight278.18 g/mol
Exact Mass278.04
IUPAC Name5-(2,4-dinitrophenyl)-2H-triazole-4-carboxamide
SMILESNC(=O)c1n[nH]nc1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H6N6O5/c10-9(16)8-7(11-13-12-8)5-2-1-4(14(17)18)3-6(5)15(19)20/h1-3H,(H2,10,16)(H,11,12,13)
InChIKeyJJHNPXMGMBFJNA-UHFFFAOYSA-N
XLogP0.39
TPSA170.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.18
LogP ≤ 50.39
H-Bond Donors ≤ 52
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'}

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Related Compounds

5-(2-hydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide
CID 169401954
5-(4,5-dihydroxy-2-nitrophenyl)-2H-triazole-4-carboxamide
CID 169402791
5-(3-cyano-4-nitrophenyl)-2H-triazole-4-carboxamide
CID 169404274
5-[4-(4-nitrophenoxy)phenyl]-2H-triazole-4-carboxamide
CID 169404270
5-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-2H-triazole-4-carboxamide
CID 169402914
5-(3,4-dihydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide
CID 169402022
5-(3-methoxy-5-nitrophenyl)-2H-triazole-4-carboxamide
CID 169403259
ethyl 5-(2-hydroxy-3,5-dinitrophenyl)-2H-triazole-4-carboxylate
CID 169400881
ethyl 5-(2-bromo-5-nitrophenyl)-2H-triazole-4-carboxylate
CID 169399207
5-(2-chloro-4-phenylphenyl)-2H-triazole-4-carboxamide
CID 169403250
ethyl 5-[5-nitro-2-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate
CID 169401461
5-(2,4,5-trifluorophenyl)-2H-triazole-4-carboxamide
CID 169402152

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dinitrophenyl)-2H-triazole-4-carboxamide?
The IUPAC name of 5-(2,4-dinitrophenyl)-2H-triazole-4-carboxamide (CID 169402058) is 5-(2,4-dinitrophenyl)-2H-triazole-4-carboxamide.
What is the SMILES notation for 5-(2,4-dinitrophenyl)-2H-triazole-4-carboxamide?
The canonical SMILES for 5-(2,4-dinitrophenyl)-2H-triazole-4-carboxamide is NC(=O)c1n[nH]nc1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 5-(2,4-dinitrophenyl)-2H-triazole-4-carboxamide?
The InChIKey is JJHNPXMGMBFJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N6O5/c10-9(16)8-7(11-13-12-8)5-2-1-4(14(17)18)3-6(5)15(19)20/h1-3H,(H2,10,16)(H,11,12,13).
What are the key properties of 5-(2,4-dinitrophenyl)-2H-triazole-4-carboxamide?
5-(2,4-dinitrophenyl)-2H-triazole-4-carboxamide has a molecular weight of 278.18 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dinitrophenyl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 169402058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).