Geometry & MOs

Info

ID:	40255
PubChem CID:	8143820
Reduced:	SN4C13H17 (1)
Stoich.:	AB4C13D17 (1)
Weight, g/mol:	289.148693
ΔH_f, kcal/mol:	91.8
Dipole, Da:	13.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.113755
Charge, e:	1

Chem-info

IUPAC name:

5-(4-ethylphenyl)-2-(pyrrolidin-1-ium-1-ylmethyl)-1H-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

C1CC[NH+](C1)CN2C(=S)N=C(N2)C3=CC=CC=C3

DOS

IR

Vibrations