Geometry & MOs

Info

ID:	40283
PubChem CID:	8143870
Reduced:	ClOSN4C20H22 (1)
Stoich.:	ABCD4E20F22 (1)
Weight, g/mol:	400.11246
ΔH_f, kcal/mol:	70.67
Dipole, Da:	6.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.823761
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)C2=NN(C(=S)N2C3=CC=C(C=C3)Cl)C[NH+]4CCCC4

DOS

IR

Vibrations