3-(5-pyrimidin-5-yl-1,3,4-oxadiazol-2-yl)benzoic acid

C13H8N4O3 — CID 102922684

IUPAC3-(5-pyrimidin-5-yl-1,3,4-oxadiazol-2-yl)benzoic acid
SMILESO=C(O)c1cccc(-c2nnc(-c3cncnc3)o2)c1
InChIInChI=1S/C13H8N4O3/c18-13(19)9-3-1-2-8(4-9)11-16-17-12(20-11)10-5-14-7-15-6-10/h1-7H,(H,18,19)
InChIKeyITDDSLHEOJJOIF-UHFFFAOYSA-N
MW268.23 g/mol
LogP1.89
Rot. Bonds3

About 3-(5-pyrimidin-5-yl-1,3,4-oxadiazol-2-yl)benzoic acid

3-(5-pyrimidin-5-yl-1,3,4-oxadiazol-2-yl)benzoic acid (PubChem CID 102922684) has the molecular formula C13H8N4O3 and a molecular weight of 268.23 g/mol. Its IUPAC name is 3-(5-pyrimidin-5-yl-1,3,4-oxadiazol-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(5-pyrimidin-5-yl-1,3,4-oxadiazol-2-yl)benzoic acid
PubChem CID102922684
Molecular FormulaC13H8N4O3
Molecular Weight268.23 g/mol
Exact Mass268.06
IUPAC Name3-(5-pyrimidin-5-yl-1,3,4-oxadiazol-2-yl)benzoic acid
SMILESO=C(O)c1cccc(-c2nnc(-c3cncnc3)o2)c1
InChIInChI=1S/C13H8N4O3/c18-13(19)9-3-1-2-8(4-9)11-16-17-12(20-11)10-5-14-7-15-6-10/h1-7H,(H,18,19)
InChIKeyITDDSLHEOJJOIF-UHFFFAOYSA-N
XLogP1.89
TPSA102.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
CID 174723007
3-[5-(4,5-dibromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 80537038
3-[2-(3-carboxyphenyl)-1,3-oxazol-5-yl]benzoic acid
CID 57037595
3-[5-[4-(3H-pyrazol-5-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid
CID 126755791
3-[5-(1-methylsulfonylethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 104522209
3-pyridin-3-ylbenzoic acid
CID 2795575
3-(5-pentyl-1,3,4-oxadiazol-2-yl)benzoic acid
CID 63382298
3-[5-[4-[(2-chloroacetyl)-methylamino]phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid;ethane
CID 143217290
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]benzoic acid
CID 171985684
3-[5-(oxan-3-yl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 63382181
3-[5-(2-methyloxolan-3-yl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 79763098

Frequently Asked Questions

What is the IUPAC name of 3-(5-pyrimidin-5-yl-1,3,4-oxadiazol-2-yl)benzoic acid?
The IUPAC name of 3-(5-pyrimidin-5-yl-1,3,4-oxadiazol-2-yl)benzoic acid (CID 102922684) is 3-(5-pyrimidin-5-yl-1,3,4-oxadiazol-2-yl)benzoic acid.
What is the SMILES notation for 3-(5-pyrimidin-5-yl-1,3,4-oxadiazol-2-yl)benzoic acid?
The canonical SMILES for 3-(5-pyrimidin-5-yl-1,3,4-oxadiazol-2-yl)benzoic acid is O=C(O)c1cccc(-c2nnc(-c3cncnc3)o2)c1.
What is the InChIKey of 3-(5-pyrimidin-5-yl-1,3,4-oxadiazol-2-yl)benzoic acid?
The InChIKey is ITDDSLHEOJJOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O3/c18-13(19)9-3-1-2-8(4-9)11-16-17-12(20-11)10-5-14-7-15-6-10/h1-7H,(H,18,19).
What are the key properties of 3-(5-pyrimidin-5-yl-1,3,4-oxadiazol-2-yl)benzoic acid?
3-(5-pyrimidin-5-yl-1,3,4-oxadiazol-2-yl)benzoic acid has a molecular weight of 268.23 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-pyrimidin-5-yl-1,3,4-oxadiazol-2-yl)benzoic acid is sourced from PubChem (CID 102922684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).