CC(C)(C)C(=O)OCN1C=NC(=N1)C2=CC(=CC=C2)Br
Name: [3-(3-bromophenyl)-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate
SMILES: CC(C)(C)C(=O)OCN1C=NC(=N1)C2=CC(=CC=C2)Br

Molecular Processing

Molecular formula
C14H16BrN3O2
Molecular weight
338.2
Exact mass
337.0426
XLogP
3.25
TPSA
57.01
H-bond donors
0
H-bond acceptors
4
Rotatable bonds
3
Heavy atoms
20
Rings
2
Aromatic rings
2
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
6
Covalent units
1
Fraction Csp3
0.357
Molar refractivity
78.71

Supplementary Information

InChIKey: FOJJJGYGWUVUQI-UHFFFAOYSA-N
Synonyme
SCHEMBL1788227FOJJJGYGWUVUQI-UHFFFAOYSA-N[3-(3-Bromophenyl)-1H-1,2,4-triazol-1-yl]methyl 2,2-dimethyipropanoate[3-(3-Bromophenyl)-1H-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate
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