Geometry & MOs

Info

ID:	40312
PubChem CID:	8143912
Reduced:	SN4C14H19 (1)
Stoich.:	AB4C14D19 (1)
Weight, g/mol:	274.125218
ΔH_f, kcal/mol:	87.98
Dipole, Da:	4.57
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.824354
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=CC=C1N2C=NN(C2=S)C[NH+]3CCCC3

DOS

IR

Vibrations