Geometry & MOs

Info

ID:	54825
PubChem CID:	17389354
Reduced:	BrNS2O5H8C13 (1)
Stoich.:	ABC2D5E8F13 (1)
Weight, g/mol:	364.172168
ΔH_f, kcal/mol:	-114.55
Dipole, Da:	7.67
IP(EA), eV:	-9.38(-1.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(4-methylphenyl)-4-phenyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

C1OC2=C(O1)C=C(C(=C2)/C=C/3\C(=O)N(C(=S)S3)CC(=O)O)Br

DOS

IR

Vibrations