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113682-33-0 | 1,2,4,5-Tetrazin-3(2H)-one, 1,4-dihydro-6-(3-mercaptopropyl)-
CAS No: 113682-33-0 Catalog No: AG0009B4 MDL No:
Product Description
Catalog Number:
AG0009B4
Chemical Name:
1,2,4,5-Tetrazin-3(2H)-one, 1,4-dihydro-6-(3-mercaptopropyl)-
CAS Number:
113682-33-0
Molecular Formula:
C5H10N4OS
Molecular Weight:
174.2241
IUPAC Name:
6-(3-sulfanylpropyl)-2,4-dihydro-1H-1,2,4,5-tetrazin-3-one
InChI:
InChI=1S/C5H10N4OS/c10-5-8-6-4(7-9-5)2-1-3-11/h11H,1-3H2,(H,6,7)(H2,8,9,10)
InChI Key:
WPXSASJCGPVWIQ-UHFFFAOYSA-N
SMILES:
SCCCc1n[nH]c(=O)[nH][nH]1
Properties
Complexity:
181
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
174.058g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
174.222g/mol
Monoisotopic Mass:
174.058g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
66.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.5
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