3-(1,2-oxazol-5-ylmethyl)benzotriazole-5-carboxylic acid

C11H8N4O3 — CID 114186337

IUPAC3-(1,2-oxazol-5-ylmethyl)benzotriazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nnn(Cc3ccno3)c2c1
InChIInChI=1S/C11H8N4O3/c16-11(17)7-1-2-9-10(5-7)15(14-13-9)6-8-3-4-12-18-8/h1-5H,6H2,(H,16,17)
InChIKeyXGKXXIFLPJSZFE-UHFFFAOYSA-N
MW244.21 g/mol
LogP1.17
Rot. Bonds3

About 3-(1,2-oxazol-5-ylmethyl)benzotriazole-5-carboxylic acid

3-(1,2-oxazol-5-ylmethyl)benzotriazole-5-carboxylic acid (PubChem CID 114186337) has the molecular formula C11H8N4O3 and a molecular weight of 244.21 g/mol. Its IUPAC name is 3-(1,2-oxazol-5-ylmethyl)benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(1,2-oxazol-5-ylmethyl)benzotriazole-5-carboxylic acid
PubChem CID114186337
Molecular FormulaC11H8N4O3
Molecular Weight244.21 g/mol
Exact Mass244.06
IUPAC Name3-(1,2-oxazol-5-ylmethyl)benzotriazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nnn(Cc3ccno3)c2c1
InChIInChI=1S/C11H8N4O3/c16-11(17)7-1-2-9-10(5-7)15(14-13-9)6-8-3-4-12-18-8/h1-5H,6H2,(H,16,17)
InChIKeyXGKXXIFLPJSZFE-UHFFFAOYSA-N
XLogP1.17
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3,4-difluorophenyl)methyl]benzotriazole-5-carboxylic acid
CID 82770777
3-(2-methylpropyl)benzotriazole-5-carboxylic acid
CID 82784677
3-[(4-bromothiophen-2-yl)methyl]benzotriazole-5-carboxylic acid
CID 82784629
3-[(5-ethyl-1,3-oxazol-2-yl)methyl]benzotriazole-5-carboxylic acid
CID 106373275
3-[(2-bromophenyl)methyl]benzotriazole-5-carboxylic acid
CID 82784064
3-[(6-methyl-3-pyridinyl)methyl]benzotriazole-5-carboxylic acid
CID 82784418
3-(2-phenylpropyl)benzotriazole-5-carboxylic acid
CID 104591637
3-(2,3,3-trimethylbutyl)benzotriazole-5-carboxylic acid
CID 83143303
3-(2-methyl-2-methylsulfonylpropyl)benzotriazole-5-carboxylic acid
CID 82784076
3-[3-(dimethylamino)propyl]benzotriazole-5-carboxylic acid
CID 82784475
3-[(4-methylmorpholin-2-yl)methyl]benzotriazole-5-carboxylic acid
CID 82783737
3-[3-oxo-3-(propylamino)propyl]benzotriazole-5-carboxylic acid
CID 82784141

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-oxazol-5-ylmethyl)benzotriazole-5-carboxylic acid?
The IUPAC name of 3-(1,2-oxazol-5-ylmethyl)benzotriazole-5-carboxylic acid (CID 114186337) is 3-(1,2-oxazol-5-ylmethyl)benzotriazole-5-carboxylic acid.
What is the SMILES notation for 3-(1,2-oxazol-5-ylmethyl)benzotriazole-5-carboxylic acid?
The canonical SMILES for 3-(1,2-oxazol-5-ylmethyl)benzotriazole-5-carboxylic acid is O=C(O)c1ccc2nnn(Cc3ccno3)c2c1.
What is the InChIKey of 3-(1,2-oxazol-5-ylmethyl)benzotriazole-5-carboxylic acid?
The InChIKey is XGKXXIFLPJSZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O3/c16-11(17)7-1-2-9-10(5-7)15(14-13-9)6-8-3-4-12-18-8/h1-5H,6H2,(H,16,17).
What are the key properties of 3-(1,2-oxazol-5-ylmethyl)benzotriazole-5-carboxylic acid?
3-(1,2-oxazol-5-ylmethyl)benzotriazole-5-carboxylic acid has a molecular weight of 244.21 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-oxazol-5-ylmethyl)benzotriazole-5-carboxylic acid is sourced from PubChem (CID 114186337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).