Geometry & MOs

Info

ID:	426197
PubChem CID:	135142417
Reduced:	ClSO3N4C37H47 (1)
Stoich.:	ABC3D4E37F47 (1)
Weight, g/mol:	229.132746
ΔH_f, kcal/mol:	-55.07
Dipole, Da:	4.44
IP(EA), eV:	-8.28(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(4,5-dimethyltriazol-1-yl)phenyl]-N-methylmethanimidamide

Drug info:

PubChemData

Smile

CC[C@@H]1CN(SC2=CC=CC=C2O1)CC3=C(C=CC(=C3)C(CC/C(=C/N(C4CCC4)N)/N)C(C)(C)C(=O)OCC5=CC=CC=C5)Cl

DOS

IR

Vibrations