4-(triazirin-1-yl)benzoic acid

C7H5N3O2 — CID 5127384

IUPAC4-(triazirin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(N2N=N2)cc1
InChIInChI=1S/C7H5N3O2/c11-7(12)5-1-3-6(4-2-5)10-8-9-10/h1-4H,(H,11,12)
InChIKeyJAFYCYQCEONXFI-UHFFFAOYSA-N
MW163.14 g/mol
LogP1.49
Rot. Bonds2

About 4-(triazirin-1-yl)benzoic acid

4-(triazirin-1-yl)benzoic acid (PubChem CID 5127384) has the molecular formula C7H5N3O2 and a molecular weight of 163.14 g/mol. Its IUPAC name is 4-(triazirin-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(triazirin-1-yl)benzoic acid
PubChem CID5127384
Molecular FormulaC7H5N3O2
Molecular Weight163.14 g/mol
Exact Mass163.04
IUPAC Name4-(triazirin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(N2N=N2)cc1
InChIInChI=1S/C7H5N3O2/c11-7(12)5-1-3-6(4-2-5)10-8-9-10/h1-4H,(H,11,12)
InChIKeyJAFYCYQCEONXFI-UHFFFAOYSA-N
XLogP1.49
TPSA65.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.14
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

terephthalic acid
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4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
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bismuthane;terephthalic acid
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chromium;terephthalic acid
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terephthalic acid;dihydrofluoride
CID 70485309
ethene;terephthalic acid
CID 18755810
oxophosphane;terephthalic acid
CID 175391404
potassium;terephthalic acid;hydroxide
CID 157415014
zinc;oxygen(2-);terephthalic acid
CID 68542267
silver;terephthalic acid;zinc
CID 88512761
cobalt;nickel;terephthalic acid
CID 175016500
4-(3,4-dihydroxypyrrolidin-1-yl)benzoic acid
CID 106669870

Frequently Asked Questions

What is the IUPAC name of 4-(triazirin-1-yl)benzoic acid?
The IUPAC name of 4-(triazirin-1-yl)benzoic acid (CID 5127384) is 4-(triazirin-1-yl)benzoic acid.
What is the SMILES notation for 4-(triazirin-1-yl)benzoic acid?
The canonical SMILES for 4-(triazirin-1-yl)benzoic acid is O=C(O)c1ccc(N2N=N2)cc1.
What is the InChIKey of 4-(triazirin-1-yl)benzoic acid?
The InChIKey is JAFYCYQCEONXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O2/c11-7(12)5-1-3-6(4-2-5)10-8-9-10/h1-4H,(H,11,12).
What are the key properties of 4-(triazirin-1-yl)benzoic acid?
4-(triazirin-1-yl)benzoic acid has a molecular weight of 163.14 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(triazirin-1-yl)benzoic acid is sourced from PubChem (CID 5127384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).