Geometry & MOs

Info

ID:	133720
PubChem CID:	51581373
Reduced:	OCl2N4H14C17 (1)
Stoich.:	AB2C4D14E17 (1)
Weight, g/mol:	390.12628
ΔH_f, kcal/mol:	29.65
Dipole, Da:	5.1
IP(EA), eV:	-9.25(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S)-1-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

C1C[C@H](N(C1)C(=O)C2=CC(=C(N=C2)Cl)Cl)C3=NC4=CC=CC=C4N3

DOS

IR

Vibrations