Geometry & MOs

Info

ID:	68253
PubChem CID:	46508055
Reduced:	SO3N4H16C18 (1)
Stoich.:	AB3C4D16E18 (1)
Weight, g/mol:	429.108245
ΔH_f, kcal/mol:	-3.02
Dipole, Da:	3.5
IP(EA), eV:	-8.39(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

Drug info:

PubChemData

Smile

CC(C(=O)NC1=CC2=C(C=C1)OCO2)SC3=NN(C=N3)C4=CC=CC=C4

DOS

IR

Vibrations