5-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-2H-triazole-4-carboxamide

C10H8BrN5O4 — CID 169402914

IUPAC5-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-2H-triazole-4-carboxamide
SMILESCc1c([N+](=O)[O-])cc(-c2n[nH]nc2C(N)=O)c(O)c1Br
InChIInChI=1S/C10H8BrN5O4/c1-3-5(16(19)20)2-4(9(17)6(3)11)7-8(10(12)18)14-15-13-7/h2,17H,1H3,(H2,12,18)(H,13,14,15)
InChIKeyPZZUUJVSWLCBGE-UHFFFAOYSA-N
MW342.11 g/mol
LogP1.26
Rot. Bonds3

About 5-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-2H-triazole-4-carboxamide

5-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-2H-triazole-4-carboxamide (PubChem CID 169402914) has the molecular formula C10H8BrN5O4 and a molecular weight of 342.11 g/mol. Its IUPAC name is 5-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound Name5-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-2H-triazole-4-carboxamide
PubChem CID169402914
Molecular FormulaC10H8BrN5O4
Molecular Weight342.11 g/mol
Exact Mass340.98
IUPAC Name5-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-2H-triazole-4-carboxamide
SMILESCc1c([N+](=O)[O-])cc(-c2n[nH]nc2C(N)=O)c(O)c1Br
InChIInChI=1S/C10H8BrN5O4/c1-3-5(16(19)20)2-4(9(17)6(3)11)7-8(10(12)18)14-15-13-7/h2,17H,1H3,(H2,12,18)(H,13,14,15)
InChIKeyPZZUUJVSWLCBGE-UHFFFAOYSA-N
XLogP1.26
TPSA148.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.11
LogP ≤ 51.26
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-(4,5-dihydroxy-2-nitrophenyl)-2H-triazole-4-carboxamide
CID 169402791
5-(3,4-dihydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide
CID 169402022
5-(2,4-dinitrophenyl)-2H-triazole-4-carboxamide
CID 169402058
5-(2-hydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide
CID 169401954
ethyl 5-(2-hydroxy-3,5-dinitrophenyl)-2H-triazole-4-carboxylate
CID 169400881
2,6-dibromo-3-methyl-4-nitrophenol
CID 2769633
5-(3-chloro-5-fluoro-2-hydroxyphenyl)-2H-triazole-4-carboxamide
CID 169402286
2-amino-4-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405925
5-(3-cyano-4-nitrophenyl)-2H-triazole-4-carboxamide
CID 169404274
5-(2,3-dimethylphenyl)-2H-triazole-4-carboxamide
CID 169402107
5-[5-bromo-2-hydroxy-3-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxamide
CID 169404776
5-(5-fluoro-2-hydroxy-3-methoxyphenyl)-2H-triazole-4-carboxamide
CID 169404852

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-2H-triazole-4-carboxamide?
The IUPAC name of 5-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-2H-triazole-4-carboxamide (CID 169402914) is 5-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-2H-triazole-4-carboxamide.
What is the SMILES notation for 5-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-2H-triazole-4-carboxamide?
The canonical SMILES for 5-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-2H-triazole-4-carboxamide is Cc1c([N+](=O)[O-])cc(-c2n[nH]nc2C(N)=O)c(O)c1Br.
What is the InChIKey of 5-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-2H-triazole-4-carboxamide?
The InChIKey is PZZUUJVSWLCBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN5O4/c1-3-5(16(19)20)2-4(9(17)6(3)11)7-8(10(12)18)14-15-13-7/h2,17H,1H3,(H2,12,18)(H,13,14,15).
What are the key properties of 5-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-2H-triazole-4-carboxamide?
5-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-2H-triazole-4-carboxamide has a molecular weight of 342.11 g/mol, XLogP of 1.26, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 169402914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).