Geometry & MOs

Info

ID:	40122
PubChem CID:	8143598
Reduced:	SN4C22H27 (1)
Stoich.:	AB4C22D27 (1)
Weight, g/mol:	378.187818
ΔH_f, kcal/mol:	100.77
Dipole, Da:	8.49
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.808072
Charge, e:	0

Chem-info

IUPAC name:

5-benzyl-4-(2,4-dimethylphenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)N2C(=NN(C2=S)C[NH+]3CCCC3)CC4=CC=CC=C4)C

DOS

IR

Vibrations