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733031-00-0 | 4-(1-methoxypropan-2-yl)-4H-[1,2,4]triazino[5,6-b]indole-3-thiol
CAS No: 733031-00-0 Catalog No: AG019IW2 MDL No:MFCD04635908
Product Description
Catalog Number:
AG019IW2
Chemical Name:
4-(1-methoxypropan-2-yl)-4H-[1,2,4]triazino[5,6-b]indole-3-thiol
CAS Number:
733031-00-0
Molecular Formula:
C13H14N4OS
Molecular Weight:
274.3415
MDL Number:
MFCD04635908
IUPAC Name:
4-(1-methoxypropan-2-yl)-5H-[1,2,4]triazino[5,6-b]indole-3-thione
InChI:
InChI=1S/C13H14N4OS/c1-8(7-18-2)17-12-11(15-16-13(17)19)9-5-3-4-6-10(9)14-12/h3-6,8,14H,7H2,1-2H3
InChI Key:
NYYYOFIRYUMVDA-UHFFFAOYSA-N
SMILES:
COCC(n1c(S)nnc2c1nc1c2cccc1)C
Properties
Complexity:
389
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
274.089g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
274.342g/mol
Monoisotopic Mass:
274.089g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
85.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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