Geometry & MOs

Info

ID:	172692
PubChem CID:	75542146
Reduced:	O2S2N5C21H25 (1)
Stoich.:	A2B2C5D21E25 (1)
Weight, g/mol:	330.102471
ΔH_f, kcal/mol:	-2.31
Dipole, Da:	2.93
IP(EA), eV:	-8.64(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

N-butan-2-yl-4-methyl-5-oxo-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-4-ium-8-carboxamide

Drug info:

PubChemData

Smile

CCCN1C2NN=C(N2C3=C(C1=O)SC=C3)CCC(=O)NCC4=CC=C(C=C4)SC

DOS

IR

Vibrations