名称: methyl 4-[3-(2-chloro-6-fluorophenyl)-5-oxo-4H-1,2,4-triazol-1-yl]-2-methoxybenzoate
SMILES:
COC1=C(C=CC(=C1)N2C(=O)NC(=N2)C3=C(C=CC=C3Cl)F)C(=O)OCMolecular Processing
Molecular formula
C17H13ClFN3O4
Molecular weight
377.76
Exact mass
377.0579
XLogP
2.82
TPSA
86.21
H-bond donors
1
H-bond acceptors
5
Rotatable bonds
4
Heavy atoms
26
Rings
3
Aromatic rings
3
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
9
Covalent units
1
Fraction Csp3
0.118
Molar refractivity
92.48
Supplementary Information
InChIKey: NGFCYHJUFIGLIR-UHFFFAOYSA-N
同義語
SCHEMBL15552633NGFCYHJUFIGLIR-UHFFFAOYSA-Nmethyl 4-(3-(2-chloro-6-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-2-methoxybenzoate
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