C1=CC(=C(C=C1C2=C(NN=C2)C(F)(F)F)S)C#N
名称: 2-sulfanyl-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]benzonitrile
SMILES: C1=CC(=C(C=C1C2=C(NN=C2)C(F)(F)F)S)C#N

Molecular Processing

Molecular formula
C11H6F3N3S
Molecular weight
269.25
Exact mass
269.0235
XLogP
3.26
TPSA
52.47
H-bond donors
2
H-bond acceptors
3
Rotatable bonds
1
Heavy atoms
18
Rings
2
Aromatic rings
2
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
7
Covalent units
1
Fraction Csp3
0.091
Molar refractivity
60.99

Supplementary Information

InChIKey: WQBPFRGJIXHQBB-UHFFFAOYSA-N
同義語
2-mercapto-4-(3-trifluoromethylpyrazolyl)benzonitrileSCHEMBL3480538
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