Geometry & MOs

Info

ID:	40265
PubChem CID:	8143841
Reduced:	SO2N4C22H27 (1)
Stoich.:	AB2C4D22E27 (1)
Weight, g/mol:	410.177647
ΔH_f, kcal/mol:	30.56
Dipole, Da:	5.75
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.819623
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)N2C(=NN(C2=S)C[NH+]3CCCC3)C4=CC=C(C=C4)OC

DOS

IR

Vibrations