Geometry & MOs

Info

ID:	177653
PubChem CID:	76208429
Reduced:	N3O3C13H19 (1)
Stoich.:	A3B3C13D19 (1)
Weight, g/mol:	246.148061
ΔH_f, kcal/mol:	-76.62
Dipole, Da:	6.35
IP(EA), eV:	-8.9(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-amino-6-[2-methyl-5-(2-methylpropyl)-1H-1,2,4-triazol-3-ylidene]cyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

CCOC1=CC=CC=C1C(=O)NCCCC(=NO)N

DOS

IR

Vibrations