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115398-72-6 | 3H-1,2,4-Triazole-3-thione, 4-amino-5-[1-(1,3-benzodioxol-5-yloxy)ethyl]-2,4-dihydro-
CAS No: 115398-72-6 Catalog No: AG000FXH MDL No:
Product Description
Catalog Number:
AG000FXH
Chemical Name:
3H-1,2,4-Triazole-3-thione, 4-amino-5-[1-(1,3-benzodioxol-5-yloxy)ethyl]-2,4-dihydro-
CAS Number:
115398-72-6
Molecular Formula:
C11H12N4O3S
Molecular Weight:
280.3030
IUPAC Name:
4-amino-3-[1-(1,3-benzodioxol-5-yloxy)ethyl]-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C11H12N4O3S/c1-6(10-13-14-11(19)15(10)12)18-7-2-3-8-9(4-7)17-5-16-8/h2-4,6H,5,12H2,1H3,(H,14,19)
InChI Key:
HBCCYRFRENFZOF-UHFFFAOYSA-N
SMILES:
CC(c1n[nH]c(=S)n1N)Oc1ccc2c(c1)OCO2
Properties
Complexity:
405
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
280.063g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
280.302g/mol
Monoisotopic Mass:
280.063g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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