3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]benzoic acid

C10H9N3O3 — CID 107410273

IUPAC3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2cn[nH]c2=O)c1
InChIInChI=1S/C10H9N3O3/c14-9(15)8-3-1-2-7(4-8)5-13-6-11-12-10(13)16/h1-4,6H,5H2,(H,12,16)(H,14,15)
InChIKeyPYFQARAKHUBGAQ-UHFFFAOYSA-N
MW219.20 g/mol
LogP0.32
Rot. Bonds3

About 3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]benzoic acid

3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]benzoic acid (PubChem CID 107410273) has the molecular formula C10H9N3O3 and a molecular weight of 219.20 g/mol. Its IUPAC name is 3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]benzoic acid
PubChem CID107410273
Molecular FormulaC10H9N3O3
Molecular Weight219.20 g/mol
Exact Mass219.06
IUPAC Name3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2cn[nH]c2=O)c1
InChIInChI=1S/C10H9N3O3/c14-9(15)8-3-1-2-7(4-8)5-13-6-11-12-10(13)16/h1-4,6H,5H2,(H,12,16)(H,14,15)
InChIKeyPYFQARAKHUBGAQ-UHFFFAOYSA-N
XLogP0.32
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]benzoic acid?
The IUPAC name of 3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]benzoic acid (CID 107410273) is 3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]benzoic acid is O=C(O)c1cccc(Cn2cn[nH]c2=O)c1.
What is the InChIKey of 3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]benzoic acid?
The InChIKey is PYFQARAKHUBGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3/c14-9(15)8-3-1-2-7(4-8)5-13-6-11-12-10(13)16/h1-4,6H,5H2,(H,12,16)(H,14,15).
What are the key properties of 3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]benzoic acid?
3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]benzoic acid has a molecular weight of 219.20 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]benzoic acid is sourced from PubChem (CID 107410273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).