1-ethylbenzotriazole-5-carboxylic acid

C9H9N3O2 — CID 2103992

IUPAC1-ethylbenzotriazole-5-carboxylic acid
SMILESCCn1nnc2cc(C(=O)O)ccc21
InChIInChI=1S/C9H9N3O2/c1-2-12-8-4-3-6(9(13)14)5-7(8)10-11-12/h3-5H,2H2,1H3,(H,13,14)
InChIKeyYFLSBGGTASGZIL-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.15
Rot. Bonds2

About 1-ethylbenzotriazole-5-carboxylic acid

1-ethylbenzotriazole-5-carboxylic acid (PubChem CID 2103992) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is 1-ethylbenzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name1-ethylbenzotriazole-5-carboxylic acid
PubChem CID2103992
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Name1-ethylbenzotriazole-5-carboxylic acid
SMILESCCn1nnc2cc(C(=O)O)ccc21
InChIInChI=1S/C9H9N3O2/c1-2-12-8-4-3-6(9(13)14)5-7(8)10-11-12/h3-5H,2H2,1H3,(H,13,14)
InChIKeyYFLSBGGTASGZIL-UHFFFAOYSA-N
XLogP1.15
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethylbenzotriazole-5-carboxylic acid?
The IUPAC name of 1-ethylbenzotriazole-5-carboxylic acid (CID 2103992) is 1-ethylbenzotriazole-5-carboxylic acid.
What is the SMILES notation for 1-ethylbenzotriazole-5-carboxylic acid?
The canonical SMILES for 1-ethylbenzotriazole-5-carboxylic acid is CCn1nnc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-ethylbenzotriazole-5-carboxylic acid?
The InChIKey is YFLSBGGTASGZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2/c1-2-12-8-4-3-6(9(13)14)5-7(8)10-11-12/h3-5H,2H2,1H3,(H,13,14).
What are the key properties of 1-ethylbenzotriazole-5-carboxylic acid?
1-ethylbenzotriazole-5-carboxylic acid has a molecular weight of 191.19 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylbenzotriazole-5-carboxylic acid is sourced from PubChem (CID 2103992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).