Geometry & MOs

Info

ID:	40050
PubChem CID:	8143488
Reduced:	ClSN4C13H16 (1)
Stoich.:	ABC4D13E16 (1)
Weight, g/mol:	289.148693
ΔH_f, kcal/mol:	87.02
Dipole, Da:	5.24
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.837508
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations