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

C11H7N5O3 — CID 62924626

IUPAC4-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(-c3ncn[nH]3)no2)cc1
InChIInChI=1S/C11H7N5O3/c17-11(18)7-3-1-6(2-4-7)10-14-9(16-19-10)8-12-5-13-15-8/h1-5H,(H,17,18)(H,12,13,15)
InChIKeyFQCDDTNBIIYGCY-UHFFFAOYSA-N
MW257.21 g/mol
LogP1.22
Rot. Bonds3

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

4-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]benzoic acid (PubChem CID 62924626) has the molecular formula C11H7N5O3 and a molecular weight of 257.21 g/mol. Its IUPAC name is 4-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
PubChem CID62924626
Molecular FormulaC11H7N5O3
Molecular Weight257.21 g/mol
Exact Mass257.05
IUPAC Name4-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(-c3ncn[nH]3)no2)cc1
InChIInChI=1S/C11H7N5O3/c17-11(18)7-3-1-6(2-4-7)10-14-9(16-19-10)8-12-5-13-15-8/h1-5H,(H,17,18)(H,12,13,15)
InChIKeyFQCDDTNBIIYGCY-UHFFFAOYSA-N
XLogP1.22
TPSA117.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1H-1,2,4-triazol-5-yl)benzoic acid
CID 6484109
5-(4-ethylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 62944463
2-[4-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 43665718
5-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 63259901
5-(3-bromo-4-fluorophenyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 113245529
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 62946123
5-(3-chloro-4-fluorophenyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 81422502
5-(5-bromo-2-pyridinyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 62960473
5-(3-methoxy-4-nitrophenyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 115619563
4-(3-ethyl-1,2,4-oxadiazol-5-yl)benzoic acid
CID 42553350
5-(2-iodophenyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 62945471
5-(3-chloro-5-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 80979027

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]benzoic acid?
The IUPAC name of 4-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]benzoic acid (CID 62924626) is 4-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]benzoic acid?
The canonical SMILES for 4-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]benzoic acid is O=C(O)c1ccc(-c2nc(-c3ncn[nH]3)no2)cc1.
What is the InChIKey of 4-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]benzoic acid?
The InChIKey is FQCDDTNBIIYGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N5O3/c17-11(18)7-3-1-6(2-4-7)10-14-9(16-19-10)8-12-5-13-15-8/h1-5H,(H,17,18)(H,12,13,15).
What are the key properties of 4-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]benzoic acid?
4-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]benzoic acid has a molecular weight of 257.21 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]benzoic acid is sourced from PubChem (CID 62924626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).