ethyl benzotriazole-1-carboxylate

C9H9N3O2 — CID 5174524

IUPACethyl benzotriazole-1-carboxylate
SMILESCCOC(=O)n1nnc2ccccc21
InChIInChI=1S/C9H9N3O2/c1-2-14-9(13)12-8-6-4-3-5-7(8)10-11-12/h3-6H,2H2,1H3
InChIKeyWXSAZSZAGNHPPQ-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.44
Rot. Bonds1

About ethyl benzotriazole-1-carboxylate

ethyl benzotriazole-1-carboxylate (PubChem CID 5174524) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is ethyl benzotriazole-1-carboxylate.

Molecular Properties

Compound Nameethyl benzotriazole-1-carboxylate
PubChem CID5174524
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Nameethyl benzotriazole-1-carboxylate
SMILESCCOC(=O)n1nnc2ccccc21
InChIInChI=1S/C9H9N3O2/c1-2-14-9(13)12-8-6-4-3-5-7(8)10-11-12/h3-6H,2H2,1H3
InChIKeyWXSAZSZAGNHPPQ-UHFFFAOYSA-N
XLogP1.44
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl benzotriazole-1-carboxylate?
The IUPAC name of ethyl benzotriazole-1-carboxylate (CID 5174524) is ethyl benzotriazole-1-carboxylate.
What is the SMILES notation for ethyl benzotriazole-1-carboxylate?
The canonical SMILES for ethyl benzotriazole-1-carboxylate is CCOC(=O)n1nnc2ccccc21.
What is the InChIKey of ethyl benzotriazole-1-carboxylate?
The InChIKey is WXSAZSZAGNHPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2/c1-2-14-9(13)12-8-6-4-3-5-7(8)10-11-12/h3-6H,2H2,1H3.
What are the key properties of ethyl benzotriazole-1-carboxylate?
ethyl benzotriazole-1-carboxylate has a molecular weight of 191.19 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl benzotriazole-1-carboxylate is sourced from PubChem (CID 5174524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).