2-[2-(4-aminophenyl)-[1,2,4]triazolo[1,5-a]benzimidazol-4-yl]acetic acid

C16H13N5O2 — CID 82588991

IUPAC2-[2-(4-aminophenyl)-[1,2,4]triazolo[1,5-a]benzimidazol-4-yl]acetic acid
SMILESNc1ccc(-c2nc3n(CC(=O)O)c4ccccc4n3n2)cc1
InChIInChI=1S/C16H13N5O2/c17-11-7-5-10(6-8-11)15-18-16-20(9-14(22)23)12-3-1-2-4-13(12)21(16)19-15/h1-8H,9,17H2,(H,22,23)
InChIKeyLQNTZJVQYPWVIL-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.02
Rot. Bonds3

About 2-[2-(4-aminophenyl)-[1,2,4]triazolo[1,5-a]benzimidazol-4-yl]acetic acid

2-[2-(4-aminophenyl)-[1,2,4]triazolo[1,5-a]benzimidazol-4-yl]acetic acid (PubChem CID 82588991) has the molecular formula C16H13N5O2 and a molecular weight of 307.31 g/mol. Its IUPAC name is 2-[2-(4-aminophenyl)-[1,2,4]triazolo[1,5-a]benzimidazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-aminophenyl)-[1,2,4]triazolo[1,5-a]benzimidazol-4-yl]acetic acid
PubChem CID82588991
Molecular FormulaC16H13N5O2
Molecular Weight307.31 g/mol
Exact Mass307.11
IUPAC Name2-[2-(4-aminophenyl)-[1,2,4]triazolo[1,5-a]benzimidazol-4-yl]acetic acid
SMILESNc1ccc(-c2nc3n(CC(=O)O)c4ccccc4n3n2)cc1
InChIInChI=1S/C16H13N5O2/c17-11-7-5-10(6-8-11)15-18-16-20(9-14(22)23)12-3-1-2-4-13(12)21(16)19-15/h1-8H,9,17H2,(H,22,23)
InChIKeyLQNTZJVQYPWVIL-UHFFFAOYSA-N
XLogP2.02
TPSA98.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-aminophenyl)-[1,2,4]triazolo[1,5-a]benzimidazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(4-aminophenyl)-[1,2,4]triazolo[1,5-a]benzimidazol-4-yl]acetic acid (CID 82588991) is 2-[2-(4-aminophenyl)-[1,2,4]triazolo[1,5-a]benzimidazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-aminophenyl)-[1,2,4]triazolo[1,5-a]benzimidazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(4-aminophenyl)-[1,2,4]triazolo[1,5-a]benzimidazol-4-yl]acetic acid is Nc1ccc(-c2nc3n(CC(=O)O)c4ccccc4n3n2)cc1.
What is the InChIKey of 2-[2-(4-aminophenyl)-[1,2,4]triazolo[1,5-a]benzimidazol-4-yl]acetic acid?
The InChIKey is LQNTZJVQYPWVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2/c17-11-7-5-10(6-8-11)15-18-16-20(9-14(22)23)12-3-1-2-4-13(12)21(16)19-15/h1-8H,9,17H2,(H,22,23).
What are the key properties of 2-[2-(4-aminophenyl)-[1,2,4]triazolo[1,5-a]benzimidazol-4-yl]acetic acid?
2-[2-(4-aminophenyl)-[1,2,4]triazolo[1,5-a]benzimidazol-4-yl]acetic acid has a molecular weight of 307.31 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-aminophenyl)-[1,2,4]triazolo[1,5-a]benzimidazol-4-yl]acetic acid is sourced from PubChem (CID 82588991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).