ethyl 3-(benzotriazol-2-yl)propanoate

C11H13N3O2 — CID 3783568

IUPACethyl 3-(benzotriazol-2-yl)propanoate
SMILESCCOC(=O)CCn1nc2ccccc2n1
InChIInChI=1S/C11H13N3O2/c1-2-16-11(15)7-8-14-12-9-5-3-4-6-10(9)13-14/h3-6H,2,7-8H2,1H3
InChIKeyRYOBBRHSTOCMEJ-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.38
Rot. Bonds4

About ethyl 3-(benzotriazol-2-yl)propanoate

ethyl 3-(benzotriazol-2-yl)propanoate (PubChem CID 3783568) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is ethyl 3-(benzotriazol-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(benzotriazol-2-yl)propanoate
PubChem CID3783568
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Nameethyl 3-(benzotriazol-2-yl)propanoate
SMILESCCOC(=O)CCn1nc2ccccc2n1
InChIInChI=1S/C11H13N3O2/c1-2-16-11(15)7-8-14-12-9-5-3-4-6-10(9)13-14/h3-6H,2,7-8H2,1H3
InChIKeyRYOBBRHSTOCMEJ-UHFFFAOYSA-N
XLogP1.38
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 3-(benzotriazol-2-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(benzotriazol-2-yl)propanoate?
The IUPAC name of ethyl 3-(benzotriazol-2-yl)propanoate (CID 3783568) is ethyl 3-(benzotriazol-2-yl)propanoate.
What is the SMILES notation for ethyl 3-(benzotriazol-2-yl)propanoate?
The canonical SMILES for ethyl 3-(benzotriazol-2-yl)propanoate is CCOC(=O)CCn1nc2ccccc2n1.
What is the InChIKey of ethyl 3-(benzotriazol-2-yl)propanoate?
The InChIKey is RYOBBRHSTOCMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-2-16-11(15)7-8-14-12-9-5-3-4-6-10(9)13-14/h3-6H,2,7-8H2,1H3.
What are the key properties of ethyl 3-(benzotriazol-2-yl)propanoate?
ethyl 3-(benzotriazol-2-yl)propanoate has a molecular weight of 219.24 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(benzotriazol-2-yl)propanoate is sourced from PubChem (CID 3783568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).