Geometry & MOs

Info

ID:	192074
PubChem CID:	78223463
Reduced:	BrO3N6C12H13 (1)
Stoich.:	AB3C6D12E13 (1)
Weight, g/mol:	419.141596
ΔH_f, kcal/mol:	-30.49
Dipole, Da:	1.77
IP(EA), eV:	-9.25(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4aH-quinazolin-4-one

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)C=NNC(=O)CNC2C(=O)NC(=O)NN2)Br

DOS

IR

Vibrations