1-(4-bromo-2-nitrophenyl)-5-methyltriazole-4-carboxylic acid

C10H7BrN4O4 — CID 43381171

IUPAC1-(4-bromo-2-nitrophenyl)-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1-c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H7BrN4O4/c1-5-9(10(16)17)12-13-14(5)7-3-2-6(11)4-8(7)15(18)19/h2-4H,1H3,(H,16,17)
InChIKeyBKQDWZIRQOHYHS-UHFFFAOYSA-N
MW327.09 g/mol
LogP1.94
Rot. Bonds3

About 1-(4-bromo-2-nitrophenyl)-5-methyltriazole-4-carboxylic acid

1-(4-bromo-2-nitrophenyl)-5-methyltriazole-4-carboxylic acid (PubChem CID 43381171) has the molecular formula C10H7BrN4O4 and a molecular weight of 327.09 g/mol. Its IUPAC name is 1-(4-bromo-2-nitrophenyl)-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-2-nitrophenyl)-5-methyltriazole-4-carboxylic acid
PubChem CID43381171
Molecular FormulaC10H7BrN4O4
Molecular Weight327.09 g/mol
Exact Mass325.97
IUPAC Name1-(4-bromo-2-nitrophenyl)-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1-c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H7BrN4O4/c1-5-9(10(16)17)12-13-14(5)7-3-2-6(11)4-8(7)15(18)19/h2-4H,1H3,(H,16,17)
InChIKeyBKQDWZIRQOHYHS-UHFFFAOYSA-N
XLogP1.94
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.09
LogP ≤ 51.94
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

1-(4-fluoro-2-nitrophenyl)-5-methyltriazole-4-carboxylic acid
CID 43381072
1-(4-chloro-2-nitrophenyl)-5-methyltriazole-4-carboxylic acid
CID 43381138
1-(2,5-dibromophenyl)-5-methyltriazole-4-carboxylic acid
CID 54955788
1-(4-methyl-2-nitrophenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 43381154
5-methyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid
CID 43381114
1-(4-bromo-2-nitrophenyl)-5-propan-2-yltriazol-4-amine
CID 79509041
5-amino-1-(4-methyl-2-nitrophenyl)triazole-4-carboxamide
CID 10539377
1-(4-bromo-2-nitrophenyl)pyrazole-4-carboxylic acid
CID 55211658
1-(2,6-dichloro-4-nitrophenyl)-5-methyltriazole-4-carboxylic acid
CID 43381162
1-(3-bromo-5-methylphenyl)-5-methyltriazole-4-carboxylic acid
CID 107584184
5-tert-butyl-1-(2,4-dibromophenyl)triazole-4-carboxylic acid
CID 61474653
5-bromo-2-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoic acid
CID 114896055

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-nitrophenyl)-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-(4-bromo-2-nitrophenyl)-5-methyltriazole-4-carboxylic acid (CID 43381171) is 1-(4-bromo-2-nitrophenyl)-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-2-nitrophenyl)-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(4-bromo-2-nitrophenyl)-5-methyltriazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1-c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-bromo-2-nitrophenyl)-5-methyltriazole-4-carboxylic acid?
The InChIKey is BKQDWZIRQOHYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN4O4/c1-5-9(10(16)17)12-13-14(5)7-3-2-6(11)4-8(7)15(18)19/h2-4H,1H3,(H,16,17).
What are the key properties of 1-(4-bromo-2-nitrophenyl)-5-methyltriazole-4-carboxylic acid?
1-(4-bromo-2-nitrophenyl)-5-methyltriazole-4-carboxylic acid has a molecular weight of 327.09 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-nitrophenyl)-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 43381171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).