Geometry & MOs

Info

ID:	40233
PubChem CID:	8143785
Reduced:	SN4C17H23 (1)
Stoich.:	AB4C17D23 (1)
Weight, g/mol:	314.156518
ΔH_f, kcal/mol:	102.6
Dipole, Da:	5.06
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.812787
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC[NH+](C1)CN2C(=S)N(C(=N2)C3CC3)CC4=CC=CC=C4

DOS

IR

Vibrations