Geometry & MOs

Info

ID:	172808
PubChem CID:	75555601
Reduced:	BrOSN3H20C21 (1)
Stoich.:	ABCD3E20F21 (1)
Weight, g/mol:	306.111676
ΔH_f, kcal/mol:	41.95
Dipole, Da:	4.75
IP(EA), eV:	-8.87(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methyl-6-(5-methyl-3H-1,3-benzoxazol-2-ylidene)-4-(1,2,4-triazol-4-yl)cyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

C1CN(CC2=CC=CC=C21)C3NC4C(C(=O)N3)SC=C4C5=CC=C(C=C5)Br

DOS

IR

Vibrations