Geometry & MOs

Info

ID:	52847
PubChem CID:	14709072
Reduced:	SO3N6C21H22 (1)
Stoich.:	AB3C6D21E22 (1)
Weight, g/mol:	406.121195
ΔH_f, kcal/mol:	48.91
Dipole, Da:	9.16
IP(EA), eV:	-9.07(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]methyl]-4-phenyl-1H-1,2,4-triazole-5-thione

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NC(=S)NNC(=O)CC2=C(N(N=C2C)C3=CC=C(C=C3)[N+](=O)[O-])C

DOS

IR

Vibrations