3-methanesulfinyl-4H-1,2,4-triazole


Chemical Name: 3-methanesulfinyl-4H-1,2,4-triazole
CAS Number: 1258639-46-1
Product Number: AG01DUBR(AG01DUBR)
Synonyms:
MDL No:
Molecular Formula: C3H5N3OS
Molecular Weight: 131.1563

Identification/Properties


Computed Properties
Molecular Weight:
131.153g/mol
XLogP3:
-0.6
Hydrogen Bond Donor Count:
1
Hydrogen Bond Acceptor Count:
4
Rotatable Bond Count:
1
Exact Mass:
131.015g/mol
Monoisotopic Mass:
131.015g/mol
Topological Polar Surface Area:
77.8A^2
Heavy Atom Count:
8
Formal Charge:
0
Complexity:
107
Isotope Atom Count:
0
Defined Atom Stereocenter Count:
0
Undefined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Covalently-Bonded Unit Count:
1
Compound Is Canonicalized:
Yes

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NMR Spectrum


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