Geometry & MOs

Info

ID:	37969
PubChem CID:	8025983
Reduced:	FSN3O3C19H20 (1)
Stoich.:	ABC3D3E19F20 (1)
Weight, g/mol:	415.183067
ΔH_f, kcal/mol:	-136.81
Dipole, Da:	4.91
IP(EA), eV:	-9.0(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-benzyl-3-cyclopropyl-5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-1,2,4-triazole

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(C2=C(S1)N=C(NC2=O)[C@H](C)NCC3=CC=CC=C3F)C

DOS

IR

Vibrations