5-(2-hydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide

C9H7N5O4 — CID 169401954

IUPAC5-(2-hydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide
SMILESNC(=O)c1n[nH]nc1-c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C9H7N5O4/c10-9(16)8-7(11-13-12-8)5-3-4(14(17)18)1-2-6(5)15/h1-3,15H,(H2,10,16)(H,11,12,13)
InChIKeyJFJDYRQUUOYOSQ-UHFFFAOYSA-N
MW249.19 g/mol
LogP0.18
Rot. Bonds3

About 5-(2-hydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide

5-(2-hydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide (PubChem CID 169401954) has the molecular formula C9H7N5O4 and a molecular weight of 249.19 g/mol. Its IUPAC name is 5-(2-hydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound Name5-(2-hydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide
PubChem CID169401954
Molecular FormulaC9H7N5O4
Molecular Weight249.19 g/mol
Exact Mass249.05
IUPAC Name5-(2-hydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide
SMILESNC(=O)c1n[nH]nc1-c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C9H7N5O4/c10-9(16)8-7(11-13-12-8)5-3-4(14(17)18)1-2-6(5)15/h1-3,15H,(H2,10,16)(H,11,12,13)
InChIKeyJFJDYRQUUOYOSQ-UHFFFAOYSA-N
XLogP0.18
TPSA148.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 50.18
H-Bond Donors ≤ 53
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

5-(2,4-dinitrophenyl)-2H-triazole-4-carboxamide
CID 169402058
5-(4,5-dihydroxy-2-nitrophenyl)-2H-triazole-4-carboxamide
CID 169402791
5-(5-ethoxy-2-hydroxyphenyl)-2H-triazole-4-carboxamide
CID 169403137
5-(5-cyclopropyl-2-hydroxyphenyl)-2H-triazole-4-carboxamide
CID 169404504
5-[4-(4-nitrophenoxy)phenyl]-2H-triazole-4-carboxamide
CID 169404270
ethyl 5-(2-bromo-5-nitrophenyl)-2H-triazole-4-carboxylate
CID 169399207
ethane;2-(2-hydroxy-5-nitrophenyl)-4-nitrophenol
CID 174888100
4-(2-hydroxy-5-nitrophenyl)-1,2,5-selenadiazole-3-carboxylic acid
CID 3555450
5-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-2H-triazole-4-carboxamide
CID 169402914
5-(3-methoxy-5-nitrophenyl)-2H-triazole-4-carboxamide
CID 169403259
5-(3-cyano-4-nitrophenyl)-2H-triazole-4-carboxamide
CID 169404274
ethyl 5-[5-nitro-2-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate
CID 169401461

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide?
The IUPAC name of 5-(2-hydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide (CID 169401954) is 5-(2-hydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide.
What is the SMILES notation for 5-(2-hydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide?
The canonical SMILES for 5-(2-hydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide is NC(=O)c1n[nH]nc1-c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 5-(2-hydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide?
The InChIKey is JFJDYRQUUOYOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5O4/c10-9(16)8-7(11-13-12-8)5-3-4(14(17)18)1-2-6(5)15/h1-3,15H,(H2,10,16)(H,11,12,13).
What are the key properties of 5-(2-hydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide?
5-(2-hydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide has a molecular weight of 249.19 g/mol, XLogP of 0.18, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 169401954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).