5-(3,4-dihydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide

C9H7N5O5 — CID 169402022

IUPAC5-(3,4-dihydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide
SMILESNC(=O)c1n[nH]nc1-c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H7N5O5/c10-9(17)7-6(11-13-12-7)3-1-4(14(18)19)8(16)5(15)2-3/h1-2,15-16H,(H2,10,17)(H,11,12,13)
InChIKeyLOBAILXLSWUWAX-UHFFFAOYSA-N
MW265.19 g/mol
LogP-0.11
Rot. Bonds3

About 5-(3,4-dihydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide

5-(3,4-dihydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide (PubChem CID 169402022) has the molecular formula C9H7N5O5 and a molecular weight of 265.19 g/mol. Its IUPAC name is 5-(3,4-dihydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound Name5-(3,4-dihydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide
PubChem CID169402022
Molecular FormulaC9H7N5O5
Molecular Weight265.19 g/mol
Exact Mass265.04
IUPAC Name5-(3,4-dihydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide
SMILESNC(=O)c1n[nH]nc1-c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H7N5O5/c10-9(17)7-6(11-13-12-7)3-1-4(14(18)19)8(16)5(15)2-3/h1-2,15-16H,(H2,10,17)(H,11,12,13)
InChIKeyLOBAILXLSWUWAX-UHFFFAOYSA-N
XLogP-0.11
TPSA168.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(4,5-dihydroxy-2-nitrophenyl)-2H-triazole-4-carboxamide
CID 169402791
5-(3,5-dihydroxyphenyl)-2H-triazole-4-carboxamide
CID 169402317
5-(3-cyano-4-nitrophenyl)-2H-triazole-4-carboxamide
CID 169404274
5-(3-methoxy-5-nitrophenyl)-2H-triazole-4-carboxamide
CID 169403259
5-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-2H-triazole-4-carboxamide
CID 169402914
5-(2-hydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide
CID 169401954
5-(2,4-dinitrophenyl)-2H-triazole-4-carboxamide
CID 169402058
5-(3,5-difluorophenyl)-2H-triazole-4-carboxamide
CID 169402046
5-[4-(4-nitrophenoxy)phenyl]-2H-triazole-4-carboxamide
CID 169404270
3-nitro-5-(1H-pyrazol-5-yl)benzene-1,2-diol
CID 135923285
ethyl 5-(2-hydroxy-3,5-dinitrophenyl)-2H-triazole-4-carboxylate
CID 169400881
2,4-diamino-6-(3,4-dihydroxy-5-nitrophenyl)pyrimidine-5-carbonitrile
CID 169396038

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide?
The IUPAC name of 5-(3,4-dihydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide (CID 169402022) is 5-(3,4-dihydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide.
What is the SMILES notation for 5-(3,4-dihydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide?
The canonical SMILES for 5-(3,4-dihydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide is NC(=O)c1n[nH]nc1-c1cc(O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 5-(3,4-dihydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide?
The InChIKey is LOBAILXLSWUWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5O5/c10-9(17)7-6(11-13-12-7)3-1-4(14(18)19)8(16)5(15)2-3/h1-2,15-16H,(H2,10,17)(H,11,12,13).
What are the key properties of 5-(3,4-dihydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide?
5-(3,4-dihydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide has a molecular weight of 265.19 g/mol, XLogP of -0.11, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 169402022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).