Geometry & MOs

Info

ID:	312968
PubChem CID:	126610562
Reduced:	S2O3N5H13C18 (1)
Stoich.:	A2B3C5D13E18 (1)
Weight, g/mol:	434.11611
ΔH_f, kcal/mol:	83.39
Dipole, Da:	2.36
IP(EA), eV:	-9.11(-1.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[[5-[4-methyl-3-nitro-5-[4-(1H-pyrazol-5-yl)phenyl]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

Drug info:

PubChemData

Smile

CC(=O)CSC1=NNC(=N1)C2=CC(=CC(=C2)C3=CC4=C(C=C3)SC=N4)[N+](=O)[O-]

DOS

IR

Vibrations