Geometry & MOs

Info

ID:	40180
PubChem CID:	8143699
Reduced:	ClSN4C18H24 (1)
Stoich.:	ABC4D18E24 (1)
Weight, g/mol:	333.174908
ΔH_f, kcal/mol:	68.11
Dipole, Da:	4.55
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.813661
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CCC(C1)N2C(=NN(C2=S)C[NH+]3CCCC3)C4=CC=CC=C4Cl

DOS

IR

Vibrations