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CID 42253447

PubChem CID
42253447
Structure
CID 42253447_small.png
Molecular Formula
Status
Non-live
Molecular Weight
244.27 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42253447.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-methyl-1-(4-propan-2-ylphenyl)triazole-4-carboxylate

2.1.2 InChI

InChI=1S/C13H15N3O2/c1-8(2)10-4-6-11(7-5-10)16-9(3)12(13(17)18)14-15-16/h4-8H,1-3H3,(H,17,18)/p-1

2.1.3 InChIKey

UFTHTIGPOVRWEL-UHFFFAOYSA-M

2.1.4 SMILES

CC1=C(N=NN1C2=CC=C(C=C2)C(C)C)C(=O)[O-]

2.2 Molecular Formula

C13H14N3O2-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
244.27 g/mol
Property Name
XLogP3-AA
Property Value
3.4
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
244.108601698 g/mol
Property Name
Monoisotopic Mass
Property Value
244.108601698 g/mol
Property Name
Topological Polar Surface Area
Property Value
70.8 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
295
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS