Geometry & MOs

Info

ID:	85214
PubChem CID:	49872481
Reduced:	O2F4N7H17C20 (1)
Stoich.:	A2B4C7D17E20 (1)
Weight, g/mol:	428.157244
ΔH_f, kcal/mol:	-138.27
Dipole, Da:	6.32
IP(EA), eV:	-8.78(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine

Drug info:

PubChemData

Smile

CC1=CN(C=N1)C2=C(N=C(C=C2)C3=NN(C(=N3)NC4=C(C=CC(=C4)OC(F)(F)F)F)C)OC

DOS

IR

Vibrations