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3-(5-Methyl-2-tetrazol-1-yl-phenyl)-propionic acid ethyl ester

HCID 66938341
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
CCOC(=O)CCc1cc(C)ccc1-n1cnnn1
InChIKey
ZWOBIYXDQPRXTP-UHFFFAOYSA-N
Molecular formula
C13H16N4O2
Average molar mass
260.29 g/mol

Names & identifiers

Preferred name
3-(5-Methyl-2-tetrazol-1-yl-phenyl)-propionic acid ethyl ester
IUPAC
ethyl 3-[5-methyl-2-(tetrazol-1-yl)phenyl]propanoate

Names & synonyms

SCHEMBL1196221ZWOBIYXDQPRXTP-UHFFFAOYSA-N3-(5-Methyl-2-tetrazol-1-yl-phenyl)-propionic acid ethyl ester

Database identifiers

PubChem CID
66938341

Properties

Computed structural properties

XLogP
2
Topological polar surface area
69.9 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
5
Rotatable bonds
6
Heavy atoms
19
Formal charge
0
Complexity
300

Related reactions

5 records
New reaction record
HRID 702136 reaction equation
HRID 702136As productTraining data from https://doi.org/10.1039/C8SC04228D (3/10)
HRID 889566 reaction equation
HRID 889566As productuspto-grants-2012_08
HRID 1176093 reaction equation
HRID 1176093As productuspto-grants-2010_11
HRID 1865568 reaction equation
HRID 1865568As productuspto-grants-2009_12
HRID 1911703 reaction equation
HRID 1911703As productuspto-grants-2013_12

Compound notes

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On this pageBasic informationNames & identifiersPropertiesRelated reactionsCompound notes