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CID 43826551

PubChem CID
43826551
Structure
CID 43826551_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
322.4 g/mol
Dates
  • Create:
    2009-07-21

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 43826551.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-(4-tert-butylphenyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole

2.1.2 InChI

InChI=1S/C18H18N4O2/c1-18(2,3)14-8-4-12(5-9-14)16-19-17(21-20-16)13-6-10-15(11-7-13)22(23)24/h4-11H,1-3H3,(H,19,20,21)

2.1.3 InChIKey

MDONNWBXIFTVNK-UHFFFAOYSA-N

2.1.4 SMILES

CC(C)(C)C1=CC=C(C=C1)C2=NC(=NN2)C3=CC=C(C=C3)[N+](=O)[O-]

2.2 Molecular Formula

C18H18N4O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
322.4 g/mol
Property Name
XLogP3-AA
Property Value
4.8
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
322.14297583 g/mol
Property Name
Monoisotopic Mass
Property Value
322.14297583 g/mol
Property Name
Topological Polar Surface Area
Property Value
87.4 A^2
Property Name
Heavy Atom Count
Property Value
24
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
429
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