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14575-59-8 | 1H-1,2,4-Triazole-3,5-diamine, 1-phenyl-
CAS No: 14575-59-8 Catalog No: AG001DE4 MDL No:MFCD00522516
Product Description
Catalog Number:
AG001DE4
Chemical Name:
1H-1,2,4-Triazole-3,5-diamine, 1-phenyl-
CAS Number:
14575-59-8
Molecular Formula:
C8H9N5
Molecular Weight:
175.1906
MDL Number:
MFCD00522516
IUPAC Name:
1-phenyl-1,2,4-triazole-3,5-diamine
InChI:
InChI=1S/C8H9N5/c9-7-11-8(10)13(12-7)6-4-2-1-3-5-6/h1-5H,(H4,9,10,11,12)
InChI Key:
QCYJCZJMOAWVPC-UHFFFAOYSA-N
SMILES:
Nc1nc(nn1c1ccccc1)N
EC Number:
238-615-3
NSC Number:
121251
Properties
Complexity:
168
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
175.086g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
175.195g/mol
Monoisotopic Mass:
175.086g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
82.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1
Literature
| Title | Journal |
|---|---|
| N-[(E)-Morpholin-4-yl-methyl-idene]-1-phenyl-1H-1,2,4-triazole-3,5-diamine monohydrate. | Acta crystallographica. Section E, Structure reports online 20101201 |
| 3,5-Diamino-1-phenyl-1,2,4-triazolium bromide. | Acta crystallographica. Section E, Structure reports online 20100701 |
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