Geometry & MOs

Info

ID:	40128
PubChem CID:	8143610
Reduced:	SO2N4C21H31 (1)
Stoich.:	AB2C4D21E31 (1)
Weight, g/mol:	402.208947
ΔH_f, kcal/mol:	-24.03
Dipole, Da:	5.96
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.820523
Charge, e:	0

Chem-info

IUPAC name:

4-cyclohexyl-5-(3,4-dimethoxyphenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C2=NN(C(=S)N2C3CCCCC3)C[NH+]4CCCC4)OC

DOS

IR

Vibrations