Geometry & MOs

Info

ID:	40301
PubChem CID:	8143900
Reduced:	SN4C20H23 (1)
Stoich.:	AB4C20D23 (1)
Weight, g/mol:	350.156518
ΔH_f, kcal/mol:	110.55
Dipole, Da:	4.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.822715
Charge, e:	0

Chem-info

IUPAC name:

4-(3-methylphenyl)-5-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)N2C(=NN(C2=S)C[NH+]3CCCC3)C4=CC=CC=C4

DOS

IR

Vibrations