Geometry & MOs

Info

ID:	287894
PubChem CID:	104297780
Reduced:	BrNSO2C14H14 (1)
Stoich.:	ABCD2E14F14 (1)
Weight, g/mol:	325.02483
ΔH_f, kcal/mol:	-60.22
Dipole, Da:	3.16
IP(EA), eV:	-8.34(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4-bromo-3-methylphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)C2=C(C(=C(S2)C(=O)OC)N)C)Br

DOS

IR

Vibrations