Name: 9-bromo-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
SMILES:
CC(C)N1C(=NC=N1)C2=NC3=C(S2)CCOC4=C3C=C(C=C4)BrMolecular Processing
Molecular formula
C16H15BrN4OS
Molecular weight
391.29
Exact mass
390.015
XLogP
4.35
TPSA
52.83
H-bond donors
0
H-bond acceptors
5
Rotatable bonds
2
Heavy atoms
23
Rings
4
Aromatic rings
3
Saturated rings
0
Aliphatic rings
1
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
7
Covalent units
1
Fraction Csp3
0.312
Molar refractivity
93.85
Supplementary Information
InChIKey: DVIUORFVQWCOOA-UHFFFAOYSA-N
Synonyme
SCHEMBL1484859DVIUORFVQWCOOA-UHFFFAOYSA-N9-Bromo-2-(2-isopropyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulene
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