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5,5-Bis(3,4-diaminotriazolium) nitrate

PubChem CID
168339468
Structure
5,5-Bis(3,4-diaminotriazolium) nitrate_small.png
5,5-Bis(3,4-diaminotriazolium) nitrate_3D_Structure.png
5,5-Bis(3,4-diaminotriazolium) nitrate__Crystal_Structure.png
Molecular Formula
Synonyms
5,5-bis(3,4-diaminotriazolium) nitrate
Molecular Weight
322.20 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2023-06-28
  • Modify:
    2024-12-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
5,5-Bis(3,4-diaminotriazolium) nitrate.png

1.2 3D Conformer

3D Conformer of Parent

1.3 Crystal Structures

1 of 2
View All
COD Number
Associated Article
Zhu, Jiaping; Xu, Jielai; Yao, Chaojian; Zhan, Tong; Liu, Weibing; Tan, Hua. A new 3D Ag(i)-based high-energy metal organic frameworks (HE-MOFs): synthesis, crystal structure and explosive performance. New Journal of Chemistry 2021;45(7):3552-3558. DOI: 10.1039/D0NJ05744D
Crystal Structure Depiction
Crystal Structure Depiction
Hermann-Mauguin space group symbol
P -1
Hall space group symbol
-P 1
Space group number
2
a
6.672 Å
b
6.9096 Å
c
6.992 Å
α
73.521 °
β
89.005 °
γ
75.832 °
Z
1
Z'
0.5
Residual factor
0.0550
Component
Component
2 x [O-][N+](=O)[O-] (Nitrate)

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)-1H-1,2,4-triazol-4-ium-3,4-diamine;dinitrate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C4H8N10.2NO3/c5-3-11-9-1(13(3)7)2-10-12-4(6)14(2)8;2*2-1(3)4/h7-8H2,(H4,5,6,9,10,11,12);;/q;2*-1/p+2
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

AIIOYILMNCQLSW-UHFFFAOYSA-P
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C1(=[N+](C(=NN1)N)N)C2=[N+](C(=NN2)N)N.[N+](=O)([O-])[O-].[N+](=O)([O-])[O-]
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C4H10N12O6
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
322.20 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
12
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
322.08462609 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
322.08462609 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
295Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
22
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
205
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
3
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Information Sources

  1. Crystallography Open Database (COD)
    LICENSE
    All data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.
    https://creativecommons.org/publicdomain/zero/1.0/
  2. PubChem
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