1-[2-[(3-bromo-5-nitro-4-pyridinyl)amino]ethyl]triazole-4-carboxylic acid

C10H9BrN6O4 — CID 103518971

IUPAC1-[2-[(3-bromo-5-nitro-4-pyridinyl)amino]ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNc2c(Br)cncc2[N+](=O)[O-])nn1
InChIInChI=1S/C10H9BrN6O4/c11-6-3-12-4-8(17(20)21)9(6)13-1-2-16-5-7(10(18)19)14-15-16/h3-5H,1-2H2,(H,12,13)(H,18,19)
InChIKeyRFUHDTBKHMCPQI-UHFFFAOYSA-N
MW357.12 g/mol
LogP1.15
Rot. Bonds6

About 1-[2-[(3-bromo-5-nitro-4-pyridinyl)amino]ethyl]triazole-4-carboxylic acid

1-[2-[(3-bromo-5-nitro-4-pyridinyl)amino]ethyl]triazole-4-carboxylic acid (PubChem CID 103518971) has the molecular formula C10H9BrN6O4 and a molecular weight of 357.12 g/mol. Its IUPAC name is 1-[2-[(3-bromo-5-nitro-4-pyridinyl)amino]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(3-bromo-5-nitro-4-pyridinyl)amino]ethyl]triazole-4-carboxylic acid
PubChem CID103518971
Molecular FormulaC10H9BrN6O4
Molecular Weight357.12 g/mol
Exact Mass355.99
IUPAC Name1-[2-[(3-bromo-5-nitro-4-pyridinyl)amino]ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNc2c(Br)cncc2[N+](=O)[O-])nn1
InChIInChI=1S/C10H9BrN6O4/c11-6-3-12-4-8(17(20)21)9(6)13-1-2-16-5-7(10(18)19)14-15-16/h3-5H,1-2H2,(H,12,13)(H,18,19)
InChIKeyRFUHDTBKHMCPQI-UHFFFAOYSA-N
XLogP1.15
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.12
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-bromo-5-nitro-4-pyridinyl)amino]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(3-bromo-5-nitro-4-pyridinyl)amino]ethyl]triazole-4-carboxylic acid (CID 103518971) is 1-[2-[(3-bromo-5-nitro-4-pyridinyl)amino]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(3-bromo-5-nitro-4-pyridinyl)amino]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(3-bromo-5-nitro-4-pyridinyl)amino]ethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CCNc2c(Br)cncc2[N+](=O)[O-])nn1.
What is the InChIKey of 1-[2-[(3-bromo-5-nitro-4-pyridinyl)amino]ethyl]triazole-4-carboxylic acid?
The InChIKey is RFUHDTBKHMCPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN6O4/c11-6-3-12-4-8(17(20)21)9(6)13-1-2-16-5-7(10(18)19)14-15-16/h3-5H,1-2H2,(H,12,13)(H,18,19).
What are the key properties of 1-[2-[(3-bromo-5-nitro-4-pyridinyl)amino]ethyl]triazole-4-carboxylic acid?
1-[2-[(3-bromo-5-nitro-4-pyridinyl)amino]ethyl]triazole-4-carboxylic acid has a molecular weight of 357.12 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-bromo-5-nitro-4-pyridinyl)amino]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103518971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).