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29519-79-7 | 1,2,3-Benzotriazin-4(3H)-one, 3,3'-[thiobis(methylene)]bis- (9CI)
CAS No: 29519-79-7 Catalog No: AG002YM7 MDL No:
Product Description
Catalog Number:
AG002YM7
Chemical Name:
1,2,3-Benzotriazin-4(3H)-one, 3,3'-[thiobis(methylene)]bis- (9CI)
CAS Number:
29519-79-7
Molecular Formula:
C16H12N6O2S
Molecular Weight:
352.3705
IUPAC Name:
3-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanylmethyl]-1,2,3-benzotriazin-4-one
InChI:
InChI=1S/C16H12N6O2S/c23-15-11-5-1-3-7-13(11)17-19-21(15)9-25-10-22-16(24)12-6-2-4-8-14(12)18-20-22/h1-8H,9-10H2
InChI Key:
BBXVQRDDKLPSJM-UHFFFAOYSA-N
SMILES:
O=c1n(CSCn2nnc3c(c2=O)cccc3)nnc2c1cccc2
Properties
Complexity:
547
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
352.074g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
352.372g/mol
Monoisotopic Mass:
352.074g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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