Name: 4-(4-bromophenyl)-5-{[(3S)-1-(cyclopropylcarbonyl)-3-pyrrolidinyl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
SMILES:
O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(Br)cc2)C1Molecular Processing
Molecular formula
C17H19BrN4O2
Molecular weight
391.27
Exact mass
390.0691
XLogP
2.12
TPSA
70.99
H-bond donors
1
H-bond acceptors
3
Rotatable bonds
4
Heavy atoms
24
Rings
4
Aromatic rings
2
Saturated rings
2
Aliphatic rings
2
Stereo centers
1
Undefined stereo
0
Formal charge
0
Heteroatoms
7
Covalent units
1
Fraction Csp3
0.471
Molar refractivity
93
Supplementary Information
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