Geometry & MOs

Info

ID:	322381
PubChem CID:	126669967
Reduced:	O4C25H42 (1)
Stoich.:	A4B25C42 (1)
Weight, g/mol:	450.162723
ΔH_f, kcal/mol:	-236.72
Dipole, Da:	2.16
IP(EA), eV:	-9.5(0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[5-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]pyridin-2-yl]carbamate

Drug info:

PubChemData

Smile

CC(C)CO[C@@H]1CCC2[C@]1(CC[C@@H]3C2CCC(=O)[C@@]3(C)CCC4(OCCO4)C)C

DOS

IR

Vibrations