Name: 1-nitro-4-[(4-propyl-1H-1,2,4-triazole-5-one-3-yl)methylthio]benzene
SMILES:
CCCn1c(CSc2ccc([N+](=O)[O-])cc2)n[nH]c1=OMolecular Processing
Molecular formula
C12H14N4O3S
Molecular weight
294.34
Exact mass
294.0787
XLogP
2.18
TPSA
93.82
H-bond donors
1
H-bond acceptors
5
Rotatable bonds
6
Heavy atoms
20
Rings
2
Aromatic rings
2
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
8
Covalent units
1
Fraction Csp3
0.333
Molar refractivity
75.8
Supplementary Information
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