Geometry & MOs

Info

ID:	125527
PubChem CID:	50927777
Reduced:	ClSO2F3N6H16C20 (1)
Stoich.:	ABC2D3E6F16G20 (1)
Weight, g/mol:	392.105545
ΔH_f, kcal/mol:	-115.09
Dipole, Da:	4.69
IP(EA), eV:	-9.39(-1.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide

Drug info:

PubChemData

Smile

C1CC1NC(=O)C2=NN(C=C2)C3=CC(=NC=N3)SCC(=O)NC4=C(C=C(C=C4)Cl)C(F)(F)F

DOS

IR

Vibrations