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1003-23-2 | 3H-1,2,4-Triazol-3-one, 4-amino-2,4-dihydro-
CAS No: 1003-23-2 Catalog No: AG0001HM MDL No:MFCD00233927
Product Description
Catalog Number:
AG0001HM
Chemical Name:
3H-1,2,4-Triazol-3-one, 4-amino-2,4-dihydro-
CAS Number:
1003-23-2
Molecular Formula:
C2H4N4O
Molecular Weight:
100.0794
MDL Number:
MFCD00233927
IUPAC Name:
4-amino-1H-1,2,4-triazol-5-one
InChI:
InChI=1S/C2H4N4O/c3-6-1-4-5-2(6)7/h1H,3H2,(H,5,7)
InChI Key:
CPCBLTSIDBUNNE-UHFFFAOYSA-N
SMILES:
Nn1cn[nH]c1=O
Properties
Complexity:
119
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
100.039g/mol
Formal Charge:
0
Heavy Atom Count:
7
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
100.081g/mol
Monoisotopic Mass:
100.039g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
70.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.4
Literature
| Title | Journal |
|---|---|
| Mechanisms of the cascade synthesis of substituted 4-amino-1,2,4-triazol-3-one from Huisgen zwitterion and aldehyde hydrazone: a DFT study. | Journal of computational chemistry 20120315 |
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