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CID 21000973

PubChem CID
21000973
Structure
CID 21000973_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
220.23 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 21000973.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(3-imidazol-1-ylpropylamino)-2H-1,2,4-triazin-5-one

2.1.2 InChI

InChI=1S/C9H12N6O/c16-8-6-12-14-9(13-8)11-2-1-4-15-5-3-10-7-15/h3,5-7H,1-2,4H2,(H2,11,13,14,16)

2.1.3 InChIKey

IQZFATHLABLNTM-UHFFFAOYSA-N

2.1.4 SMILES

C1=CN(C=N1)CCCNC2=NC(=O)C=NN2

2.2 Molecular Formula

C9H12N6O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
220.23 g/mol
Property Name
XLogP3-AA
Property Value
-0.8
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
220.10725903 g/mol
Property Name
Monoisotopic Mass
Property Value
220.10725903 g/mol
Property Name
Topological Polar Surface Area
Property Value
83.7 A^2
Property Name
Heavy Atom Count
Property Value
16
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
313
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