Geometry & MOs

Info

ID:	41902
PubChem CID:	8147715
Reduced:	BrNO2S2H8C13 (1)
Stoich.:	ABC2D2E8F13 (1)
Weight, g/mol:	420.173231
ΔH_f, kcal/mol:	26.74
Dipole, Da:	5.28
IP(EA), eV:	-9.77(-1.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[(3-benzyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-ethylamino]methyl]-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

C1=CSC(=C1)/C=C(\C#N)/S(=O)(=O)C2=CC=C(C=C2)Br

DOS

IR

Vibrations