Geometry & MOs

Info

ID:	67767
PubChem CID:	46507128
Reduced:	SO2N5C19H25 (1)
Stoich.:	AB2C5D19E25 (1)
Weight, g/mol:	387.172896
ΔH_f, kcal/mol:	-37.46
Dipole, Da:	2.73
IP(EA), eV:	-8.9(-1.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-butan-2-yl-4-(3-methylbutyl)-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

Drug info:

PubChemData

Smile

CC(C)CCN1C(=O)C2=C(C=C(C=C2)C(=O)NCC(C)C)N3C1=NNC3=S

DOS

IR

Vibrations