이름: 6-(4-methyl-3-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILES:
CC1=C(C=C(C=C1)C2=NN3C(=NN=C3S2)C4=CC(=C(C(=C4)OC)OC)OC)[N+](=O)[O-]Molecular Processing
Molecular formula
C19H17N5O5S
Molecular weight
427.44
Exact mass
427.095
XLogP
3.76
TPSA
113.91
H-bond donors
0
H-bond acceptors
9
Rotatable bonds
6
Heavy atoms
30
Rings
4
Aromatic rings
4
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
11
Covalent units
1
Fraction Csp3
0.211
Molar refractivity
110.58
Supplementary Information
InChIKey: WHSFPSNQZQSZDN-UHFFFAOYSA-N
동의어
SCHEMBL2898004WHSFPSNQZQSZDN-UHFFFAOYSA-N6-(4-methyl-3-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
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