Geometry & MOs

Info

ID:	41886
PubChem CID:	8147644
Reduced:	OSN6C18H23 (1)
Stoich.:	ABC6D18E23 (1)
Weight, g/mol:	370.157581
ΔH_f, kcal/mol:	84.08
Dipole, Da:	8.48
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.760629
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[NH+](CC1=NC(=O)C2=CC=CC=C2N1)CN3C(=S)N(C(=N3)C4CC4)C

DOS

IR

Vibrations