Geometry & MOs

Info

ID:	40109
PubChem CID:	8143575
Reduced:	OSN5C23H26 (1)
Stoich.:	ABC5D23E26 (1)
Weight, g/mol:	289.148693
ΔH_f, kcal/mol:	105.48
Dipole, Da:	14.41
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.999486
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)N2C(=C3C=NC4=CC=CC=C43)NN(C2=S)C[NH+]5CCCC5

DOS

IR

Vibrations