Geometry & MOs

Info

ID:	158036
PubChem CID:	56459426
Reduced:	ClSN2O4C21H25 (1)
Stoich.:	ABC2D4E21F25 (1)
Weight, g/mol:	406.130887
ΔH_f, kcal/mol:	-136.93
Dipole, Da:	8.1
IP(EA), eV:	-8.63(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3-chlorophenyl)-5-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

CC(C)COC1=C(C=C(C=C1Cl)C(=O)NC2=CC=CC=C2SC(=O)N(C)C)OC

DOS

IR

Vibrations