Geometry & MOs

Info

ID:	266830
PubChem CID:	103579706
Reduced:	BrSN2C13H15 (1)
Stoich.:	ABC2D13E15 (1)
Weight, g/mol:	294.04801
ΔH_f, kcal/mol:	30.59
Dipole, Da:	3.42
IP(EA), eV:	-8.39(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-bromo-3,5-dimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1Br)C)NCC2=CN=C(S2)C

DOS

IR

Vibrations