Geometry & MOs

Info

ID:	248728
PubChem CID:	103083995
Reduced:	BrSN2H9C12 (1)
Stoich.:	ABC2D9E12 (1)
Weight, g/mol:	266.01671
ΔH_f, kcal/mol:	79.06
Dipole, Da:	2.66
IP(EA), eV:	-9.57(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-5-yl]methanamine

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)Br)C2=NC(=CS2)CC#N

DOS

IR

Vibrations