Geometry & MOs

Info

ID:	67436
PubChem CID:	46506475
Reduced:	ClSO2N3H10C16 (1)
Stoich.:	ABC2D3E10F16 (1)
Weight, g/mol:	470.96646
ΔH_f, kcal/mol:	17.62
Dipole, Da:	4.93
IP(EA), eV:	-9.21(-1.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-[(2,4-dichlorophenyl)methyl]triazole-4-carboxamide

Drug info:

PubChemData

Smile

C1=CC(=CN=C1)CN2C(=O)C3=C(C4=C(O3)C=CC(=C4)Cl)NC2=S

DOS

IR

Vibrations