3-[(5-ethyl-1,3-oxazol-2-yl)methyl]benzotriazole-4-carboxylic acid

C13H12N4O3 — CID 106373277

IUPAC3-[(5-ethyl-1,3-oxazol-2-yl)methyl]benzotriazole-4-carboxylic acid
SMILESCCc1cnc(Cn2nnc3cccc(C(=O)O)c32)o1
InChIInChI=1S/C13H12N4O3/c1-2-8-6-14-11(20-8)7-17-12-9(13(18)19)4-3-5-10(12)15-16-17/h3-6H,2,7H2,1H3,(H,18,19)
InChIKeySNAQIILNKVZJDB-UHFFFAOYSA-N
MW272.26 g/mol
LogP1.73
Rot. Bonds4

About 3-[(5-ethyl-1,3-oxazol-2-yl)methyl]benzotriazole-4-carboxylic acid

3-[(5-ethyl-1,3-oxazol-2-yl)methyl]benzotriazole-4-carboxylic acid (PubChem CID 106373277) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is 3-[(5-ethyl-1,3-oxazol-2-yl)methyl]benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(5-ethyl-1,3-oxazol-2-yl)methyl]benzotriazole-4-carboxylic acid
PubChem CID106373277
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name3-[(5-ethyl-1,3-oxazol-2-yl)methyl]benzotriazole-4-carboxylic acid
SMILESCCc1cnc(Cn2nnc3cccc(C(=O)O)c32)o1
InChIInChI=1S/C13H12N4O3/c1-2-8-6-14-11(20-8)7-17-12-9(13(18)19)4-3-5-10(12)15-16-17/h3-6H,2,7H2,1H3,(H,18,19)
InChIKeySNAQIILNKVZJDB-UHFFFAOYSA-N
XLogP1.73
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2-ethylphenyl)methyl]benzotriazole-4-carboxylic acid
CID 115932004
3-[(5-ethyl-1,3-oxazol-2-yl)methyl]benzotriazole-5-carboxylic acid
CID 106373275
3-propylbenzotriazole-4-carboxylic acid
CID 112576582
3-[(3-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 115932040
3-[(3-methyl-4-pyridinyl)methyl]benzotriazole-4-carboxylic acid
CID 114700672
3-(3-methylsulfanylpropyl)benzotriazole-4-carboxylic acid
CID 112576726
3-[3-(diethylamino)propyl]benzotriazole-4-carboxylic acid
CID 115931841
3-[2-(2-methylpyrazol-3-yl)ethyl]benzotriazole-4-carboxylic acid
CID 103007353
3-(2-carbamoyloxyethyl)benzotriazole-4-carboxylic acid
CID 112576777
3-[2-(tert-butylamino)-2-oxoethyl]benzotriazole-4-carboxylic acid
CID 115932056
3-(2-ethylhexyl)benzotriazole-4-carboxylic acid
CID 107815510
3-(2-piperidin-1-ylethyl)benzotriazole-4-carboxylic acid
CID 115931921

Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethyl-1,3-oxazol-2-yl)methyl]benzotriazole-4-carboxylic acid?
The IUPAC name of 3-[(5-ethyl-1,3-oxazol-2-yl)methyl]benzotriazole-4-carboxylic acid (CID 106373277) is 3-[(5-ethyl-1,3-oxazol-2-yl)methyl]benzotriazole-4-carboxylic acid.
What is the SMILES notation for 3-[(5-ethyl-1,3-oxazol-2-yl)methyl]benzotriazole-4-carboxylic acid?
The canonical SMILES for 3-[(5-ethyl-1,3-oxazol-2-yl)methyl]benzotriazole-4-carboxylic acid is CCc1cnc(Cn2nnc3cccc(C(=O)O)c32)o1.
What is the InChIKey of 3-[(5-ethyl-1,3-oxazol-2-yl)methyl]benzotriazole-4-carboxylic acid?
The InChIKey is SNAQIILNKVZJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c1-2-8-6-14-11(20-8)7-17-12-9(13(18)19)4-3-5-10(12)15-16-17/h3-6H,2,7H2,1H3,(H,18,19).
What are the key properties of 3-[(5-ethyl-1,3-oxazol-2-yl)methyl]benzotriazole-4-carboxylic acid?
3-[(5-ethyl-1,3-oxazol-2-yl)methyl]benzotriazole-4-carboxylic acid has a molecular weight of 272.26 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethyl-1,3-oxazol-2-yl)methyl]benzotriazole-4-carboxylic acid is sourced from PubChem (CID 106373277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).