Geometry & MOs

Info

ID:	40181
PubChem CID:	8143701
Reduced:	OSN4C17H25 (1)
Stoich.:	ABC4D17E25 (1)
Weight, g/mol:	332.167083
ΔH_f, kcal/mol:	32.68
Dipole, Da:	5.39
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.793936
Charge, e:	0

Chem-info

IUPAC name:

5-(4-methoxyphenyl)-4-propan-2-yl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CC(C)N1C(=NN(C1=S)C[NH+]2CCCC2)C3=CC=C(C=C3)OC

DOS

IR

Vibrations