CID 43826551
PubChem CID
43826551
Structure
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
322.4 g/mol
Dates
- Create:2009-07-21
Chemical Structure Depiction
5-(4-tert-butylphenyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole
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)
MDONNWBXIFTVNK-UHFFFAOYSA-N
CC(C)(C)C1=CC=C(C=C1)C2=NC(=NN2)C3=CC=C(C=C3)[N+](=O)[O-]
C18H18N4O2
Property Name
Property Value
Reference
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
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CONTENTS