2-(benzotriazol-1-yl)ethyl 3,4,5-trimethoxybenzoate

C18H19N3O5 — CID 127034706

IUPAC2-(benzotriazol-1-yl)ethyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCCn2nnc3ccccc32)cc(OC)c1OC
InChIInChI=1S/C18H19N3O5/c1-23-15-10-12(11-16(24-2)17(15)25-3)18(22)26-9-8-21-14-7-5-4-6-13(14)19-20-21/h4-7,10-11H,8-9H2,1-3H3
InChIKeyFTUGYXHYPUNKCI-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.31
Rot. Bonds7

About 2-(benzotriazol-1-yl)ethyl 3,4,5-trimethoxybenzoate

2-(benzotriazol-1-yl)ethyl 3,4,5-trimethoxybenzoate (PubChem CID 127034706) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)ethyl 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)ethyl 3,4,5-trimethoxybenzoate
PubChem CID127034706
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name2-(benzotriazol-1-yl)ethyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCCn2nnc3ccccc32)cc(OC)c1OC
InChIInChI=1S/C18H19N3O5/c1-23-15-10-12(11-16(24-2)17(15)25-3)18(22)26-9-8-21-14-7-5-4-6-13(14)19-20-21/h4-7,10-11H,8-9H2,1-3H3
InChIKeyFTUGYXHYPUNKCI-UHFFFAOYSA-N
XLogP2.31
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)ethyl 3,4,5-trimethoxybenzoate?
The IUPAC name of 2-(benzotriazol-1-yl)ethyl 3,4,5-trimethoxybenzoate (CID 127034706) is 2-(benzotriazol-1-yl)ethyl 3,4,5-trimethoxybenzoate.
What is the SMILES notation for 2-(benzotriazol-1-yl)ethyl 3,4,5-trimethoxybenzoate?
The canonical SMILES for 2-(benzotriazol-1-yl)ethyl 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCCn2nnc3ccccc32)cc(OC)c1OC.
What is the InChIKey of 2-(benzotriazol-1-yl)ethyl 3,4,5-trimethoxybenzoate?
The InChIKey is FTUGYXHYPUNKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-23-15-10-12(11-16(24-2)17(15)25-3)18(22)26-9-8-21-14-7-5-4-6-13(14)19-20-21/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of 2-(benzotriazol-1-yl)ethyl 3,4,5-trimethoxybenzoate?
2-(benzotriazol-1-yl)ethyl 3,4,5-trimethoxybenzoate has a molecular weight of 357.37 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)ethyl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 127034706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).