Geometry & MOs

Info

ID:	40142
PubChem CID:	8143630
Reduced:	OSN4C22H27 (1)
Stoich.:	ABC4D22E27 (1)
Weight, g/mol:	394.182733
ΔH_f, kcal/mol:	71.76
Dipole, Da:	9.2
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.801421
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=NN(C(=S)N2CCC3=CC=CC=C3)C[NH+]4CCCC4

DOS

IR

Vibrations