Geometry & MOs

Info

ID:	196659
PubChem CID:	78859559
Reduced:	BrO2N3C20H22 (1)
Stoich.:	AB2C3D20E22 (1)
Weight, g/mol:	431.170588
ΔH_f, kcal/mol:	-62.72
Dipole, Da:	3.96
IP(EA), eV:	-8.85(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=NC(=C1NC(=O)C2CC(=O)N(C2)C3=CC(=C(C=C3)Br)C)C)C

DOS

IR

Vibrations