Geometry & MOs

Info

ID:	193629
PubChem CID:	78415504
Reduced:	SO2N3C18H21 (1)
Stoich.:	AB2C3D18E21 (1)
Weight, g/mol:	389.16856
ΔH_f, kcal/mol:	-17.71
Dipole, Da:	3.81
IP(EA), eV:	-9.24(-0.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)C2CC(=O)NC3C2C(=O)NC(N3)SCC#C

DOS

IR

Vibrations