Geometry & MOs

Info

ID:	68276
PubChem CID:	46508098
Reduced:	OSN4C20H20 (1)
Stoich.:	ABC4D20E20 (1)
Weight, g/mol:	395.105211
ΔH_f, kcal/mol:	57.87
Dipole, Da:	5.15
IP(EA), eV:	-8.59(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

Drug info:

PubChemData

Smile

CC1CCC2=CC=CC=C2N1C(=O)CSC3=NN(C=N3)C4=CC=CC=C4

DOS

IR

Vibrations