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127399-32-0 | [1,2,4]Triazolo[3,4-c]-1,2,4,5-dithiadiazine-3(4H)-thione, 6-[(4-methylphenoxy)methyl]-
CAS No: 127399-32-0 Catalog No: AG000X1A MDL No:
Product Description
Catalog Number:
AG000X1A
Chemical Name:
[1,2,4]Triazolo[3,4-c]-1,2,4,5-dithiadiazine-3(4H)-thione, 6-[(4-methylphenoxy)methyl]-
CAS Number:
127399-32-0
Molecular Formula:
C11H10N4OS3
Molecular Weight:
310.4183
IUPAC Name:
6-[(4-methylphenoxy)methyl]-4H-[1,2,4]triazolo[3,4-c][1,2,4,5]dithiadiazine-3-thione
InChI:
InChI=1S/C11H10N4OS3/c1-7-2-4-8(5-3-7)16-6-9-12-13-10-15(9)14-11(17)19-18-10/h2-5H,6H2,1H3,(H,14,17)
InChI Key:
OVLUZHMDYKPQPE-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)OCc1nnc2n1[nH]c(=S)ss2
Properties
Complexity:
338
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
310.002g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
310.408g/mol
Monoisotopic Mass:
310.002g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
135A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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