Geometry & MOs

Info

ID:	68405
PubChem CID:	46508353
Reduced:	ClSO2N5C14H16 (1)
Stoich.:	ABC2D5E14F16 (1)
Weight, g/mol:	333.089561
ΔH_f, kcal/mol:	-13.52
Dipole, Da:	4.29
IP(EA), eV:	-8.92(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

Drug info:

PubChemData

Smile

CCCC1=NC(=NN1)SCC(=O)NNC(=O)C2=CC=C(C=C2)Cl

DOS

IR

Vibrations