Geometry & MOs

Info

ID:	41870
PubChem CID:	8147502
Reduced:	SO2F3N3C18H20 (1)
Stoich.:	AB2C3D3E18F20 (1)
Weight, g/mol:	384.173231
ΔH_f, kcal/mol:	-200.86
Dipole, Da:	2.91
IP(EA), eV:	-9.43(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[ethyl-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]amino]methyl]-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

C1CCN(C1)S(=O)(=O)C2=CN=C(C=C2)NCCC3=CC=C(C=C3)C(F)(F)F

DOS

IR

Vibrations