3-[6-(1,2,4-triazol-1-yl)-1,3-benzoxazol-2-yl]benzoic acid

C16H10N4O3 — CID 11507790

IUPAC3-[6-(1,2,4-triazol-1-yl)-1,3-benzoxazol-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nc3ccc(-n4cncn4)cc3o2)c1
InChIInChI=1S/C16H10N4O3/c21-16(22)11-3-1-2-10(6-11)15-19-13-5-4-12(7-14(13)23-15)20-9-17-8-18-20/h1-9H,(H,21,22)
InChIKeyWIZPPURMIXFMBO-UHFFFAOYSA-N
MW306.28 g/mol
LogP2.77
Rot. Bonds3

About 3-[6-(1,2,4-triazol-1-yl)-1,3-benzoxazol-2-yl]benzoic acid

3-[6-(1,2,4-triazol-1-yl)-1,3-benzoxazol-2-yl]benzoic acid (PubChem CID 11507790) has the molecular formula C16H10N4O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is 3-[6-(1,2,4-triazol-1-yl)-1,3-benzoxazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[6-(1,2,4-triazol-1-yl)-1,3-benzoxazol-2-yl]benzoic acid
PubChem CID11507790
Molecular FormulaC16H10N4O3
Molecular Weight306.28 g/mol
Exact Mass306.08
IUPAC Name3-[6-(1,2,4-triazol-1-yl)-1,3-benzoxazol-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nc3ccc(-n4cncn4)cc3o2)c1
InChIInChI=1S/C16H10N4O3/c21-16(22)11-3-1-2-10(6-11)15-19-13-5-4-12(7-14(13)23-15)20-9-17-8-18-20/h1-9H,(H,21,22)
InChIKeyWIZPPURMIXFMBO-UHFFFAOYSA-N
XLogP2.77
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[6-(1,3-dihydroisoindol-2-yl)-1,3-benzoxazol-2-yl]benzoic acid
CID 11631767
3-[6-(2-oxoazetidin-1-yl)-1,3-benzoxazol-2-yl]benzoic acid
CID 11601984
3-(6-chloro-1,3-benzoxazol-2-yl)benzoic acid
CID 81434008
ethane;3-(1,2,4-triazol-1-yl)benzoic acid
CID 168912092
2-(1,2,4-triazol-1-yl)-1,3-benzoxazole-6-carboxylic acid
CID 116689956
3-(1,3-benzoxazol-2-yl)benzoic acid;carbon dioxide
CID 158023892
3-aminobenzoic acid;3-(1,3-benzoxazol-2-yl)aniline
CID 142801816
3-[6-(2-phenylethylamino)-1,3-benzoxazol-2-yl]benzoic acid
CID 11581243
2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylic acid
CID 138543177
3-(5-nitro-1,3-benzoxazol-2-yl)benzoic acid
CID 95911865
heptan-1-ol;3-(6-methyl-1,3-benzoxazol-2-yl)benzoic acid
CID 143910344
3-[6-(6-hydroxyhexylamino)-1,3-benzoxazol-2-yl]benzoic acid
CID 11508652

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1,2,4-triazol-1-yl)-1,3-benzoxazol-2-yl]benzoic acid?
The IUPAC name of 3-[6-(1,2,4-triazol-1-yl)-1,3-benzoxazol-2-yl]benzoic acid (CID 11507790) is 3-[6-(1,2,4-triazol-1-yl)-1,3-benzoxazol-2-yl]benzoic acid.
What is the SMILES notation for 3-[6-(1,2,4-triazol-1-yl)-1,3-benzoxazol-2-yl]benzoic acid?
The canonical SMILES for 3-[6-(1,2,4-triazol-1-yl)-1,3-benzoxazol-2-yl]benzoic acid is O=C(O)c1cccc(-c2nc3ccc(-n4cncn4)cc3o2)c1.
What is the InChIKey of 3-[6-(1,2,4-triazol-1-yl)-1,3-benzoxazol-2-yl]benzoic acid?
The InChIKey is WIZPPURMIXFMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O3/c21-16(22)11-3-1-2-10(6-11)15-19-13-5-4-12(7-14(13)23-15)20-9-17-8-18-20/h1-9H,(H,21,22).
What are the key properties of 3-[6-(1,2,4-triazol-1-yl)-1,3-benzoxazol-2-yl]benzoic acid?
3-[6-(1,2,4-triazol-1-yl)-1,3-benzoxazol-2-yl]benzoic acid has a molecular weight of 306.28 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1,2,4-triazol-1-yl)-1,3-benzoxazol-2-yl]benzoic acid is sourced from PubChem (CID 11507790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).