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87431-56-9 | 1,3,4-Thiadiazol-2-amine, N-methyl-5-[4-(3-nitrophenoxy)butyl]-
CAS No: 87431-56-9 Catalog No: AG004IZY MDL No:
Product Description
Catalog Number:
AG004IZY
Chemical Name:
1,3,4-Thiadiazol-2-amine, N-methyl-5-[4-(3-nitrophenoxy)butyl]-
CAS Number:
87431-56-9
Molecular Formula:
C13H16N4O3S
Molecular Weight:
308.3561
IUPAC Name:
N-methyl-5-[4-(3-nitrophenoxy)butyl]-1,3,4-thiadiazol-2-amine
InChI:
InChI=1S/C13H16N4O3S/c1-14-13-16-15-12(21-13)7-2-3-8-20-11-6-4-5-10(9-11)17(18)19/h4-6,9H,2-3,7-8H2,1H3,(H,14,16)
InChI Key:
NUXKUZHGTCTBME-UHFFFAOYSA-N
SMILES:
CNc1nnc(s1)CCCCOc1cccc(c1)[N+](=O)[O-]
Properties
Complexity:
329
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
308.094g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
308.356g/mol
Monoisotopic Mass:
308.094g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
121A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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