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7460-30-2 | 1H-1,2,4-Triazol-3-amine, compd. with 2,4,6-trinitrophenol (1:1)
CAS No: 7460-30-2 Catalog No: AG005J4C MDL No:
Product Description
Catalog Number:
AG005J4C
Chemical Name:
1H-1,2,4-Triazol-3-amine, compd. with 2,4,6-trinitrophenol (1:1)
CAS Number:
7460-30-2
Molecular Formula:
C8H7N7O7
Molecular Weight:
313.1839
IUPAC Name:
1H-1,2,4-triazol-5-amine;2,4,6-trinitrophenol
InChI:
InChI=1S/C6H3N3O7.C2H4N4/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;3-2-4-1-5-6-2/h1-2,10H;1H,(H3,3,4,5,6)
InChI Key:
AJIKUJCKFIEWMN-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O.Nc1n[nH]cn1
Properties
Complexity:
336
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
313.041g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
313.186g/mol
Monoisotopic Mass:
313.041g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
225A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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