Geometry & MOs

Info

ID:	131412
PubChem CID:	51201727
Reduced:	ClON4C20H21 (1)
Stoich.:	ABC4D20E21 (1)
Weight, g/mol:	383.170588
ΔH_f, kcal/mol:	37.52
Dipole, Da:	2.58
IP(EA), eV:	-9.48(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide

Drug info:

PubChemData

Smile

CC(C1=CC=C(C=C1)N2C=NC=N2)N(C)C(=O)CCC3=CC=CC=C3Cl

DOS

IR

Vibrations