Geometry & MOs

Info

ID:	40749
PubChem CID:	8144638
Reduced:	OS2N3C21H23 (1)
Stoich.:	AB2C3D21E23 (1)
Weight, g/mol:	305.143607
ΔH_f, kcal/mol:	31.08
Dipole, Da:	7.76
IP(EA), eV:	-8.13(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NCN2C(=O)/C(=C/C3=CC=C(C=C3)N(C)C)/SC2=S)C

DOS

IR

Vibrations