Geometry & MOs

Info

ID:	41885
PubChem CID:	8147641
Reduced:	OSN6C21H22 (1)
Stoich.:	ABC6D21E22 (1)
Weight, g/mol:	371.165406
ΔH_f, kcal/mol:	70.42
Dipole, Da:	8.65
IP(EA), eV:	-8.68(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-ethyl-[(4-oxo-1H-quinazolin-2-yl)methyl]azanium

Drug info:

PubChemData

Smile

CCN(CC1=NC(=O)C2=CC=CC=C2N1)CN3C(=S)N(C(=N3)C)C4=CC=CC=C4

DOS

IR

Vibrations