ethyl 4-(benzotriazol-1-yloxy)butanoate

C12H15N3O3 — CID 86214359

IUPACethyl 4-(benzotriazol-1-yloxy)butanoate
SMILESCCOC(=O)CCCOn1nnc2ccccc21
InChIInChI=1S/C12H15N3O3/c1-2-17-12(16)8-5-9-18-15-11-7-4-3-6-10(11)13-14-15/h3-4,6-7H,2,5,8-9H2,1H3
InChIKeyDNRHPZWQPBFHNQ-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.20
Rot. Bonds6

About ethyl 4-(benzotriazol-1-yloxy)butanoate

ethyl 4-(benzotriazol-1-yloxy)butanoate (PubChem CID 86214359) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is ethyl 4-(benzotriazol-1-yloxy)butanoate.

Molecular Properties

Compound Nameethyl 4-(benzotriazol-1-yloxy)butanoate
PubChem CID86214359
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Nameethyl 4-(benzotriazol-1-yloxy)butanoate
SMILESCCOC(=O)CCCOn1nnc2ccccc21
InChIInChI=1S/C12H15N3O3/c1-2-17-12(16)8-5-9-18-15-11-7-4-3-6-10(11)13-14-15/h3-4,6-7H,2,5,8-9H2,1H3
InChIKeyDNRHPZWQPBFHNQ-UHFFFAOYSA-N
XLogP1.20
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[benzotriazol-1-ylmethyl(benzyl)amino]butanoate
CID 118230372
(1,3-dioxoisoindol-2-yl) 3-(benzotriazol-1-yloxy)propanoate
CID 102387166
ethyl 3-(benzotriazol-2-yl)propanoate
CID 3783568
ethyl N-(benzotriazol-1-yl)carbamate
CID 71192391
ethyl 4-(2-phenylbenzimidazol-1-yl)butanoate
CID 155778333
butyl 4-(benzotriazol-1-yl)-6-ethoxyhex-5-enoate
CID 3789105
4-(benzotriazol-1-yloxy)-1-[4-(2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]butan-1-one
CID 10296725
benzotriazol-1-yl 2-(methylamino)acetate
CID 58945313
diethyl 2-(benzotriazol-1-ylmethyl)propanedioate
CID 10039908
ethyl 2-(benzotriazol-1-yl)-2-ethoxyacetate
CID 3719273
ethyl 4-[2-(fluoromethyl)benzimidazol-1-yl]butanoate
CID 155778339
ethyl 4-(2-methylsulfanylbenzimidazol-1-yl)butanoate
CID 155778353

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(benzotriazol-1-yloxy)butanoate?
The IUPAC name of ethyl 4-(benzotriazol-1-yloxy)butanoate (CID 86214359) is ethyl 4-(benzotriazol-1-yloxy)butanoate.
What is the SMILES notation for ethyl 4-(benzotriazol-1-yloxy)butanoate?
The canonical SMILES for ethyl 4-(benzotriazol-1-yloxy)butanoate is CCOC(=O)CCCOn1nnc2ccccc21.
What is the InChIKey of ethyl 4-(benzotriazol-1-yloxy)butanoate?
The InChIKey is DNRHPZWQPBFHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-2-17-12(16)8-5-9-18-15-11-7-4-3-6-10(11)13-14-15/h3-4,6-7H,2,5,8-9H2,1H3.
What are the key properties of ethyl 4-(benzotriazol-1-yloxy)butanoate?
ethyl 4-(benzotriazol-1-yloxy)butanoate has a molecular weight of 249.27 g/mol, XLogP of 1.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(benzotriazol-1-yloxy)butanoate is sourced from PubChem (CID 86214359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).