Geometry & MOs

Info

ID:	204670
PubChem CID:	79995753
Reduced:	NOC18H27 (1)
Stoich.:	ABC18D27 (1)
Weight, g/mol:	243.11201
ΔH_f, kcal/mol:	-52.53
Dipole, Da:	1.92
IP(EA), eV:	-8.95(0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,3-benzoxazol-4-amine

Drug info:

PubChemData

Smile

CC12CC3CC(C1)(CC(C3)(C2)C(C4=COC=C4)NC)C

DOS

IR

Vibrations