Geometry & MOs

Info

ID:	26779
PubChem CID:	798305
Reduced:	OSN3C11H13 (1)
Stoich.:	ABC3D11E13 (1)
Weight, g/mol:	312.068097
ΔH_f, kcal/mol:	24.77
Dipole, Da:	7.33
IP(EA), eV:	-8.43(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methylsulfanyl-5-(4-nitrophenyl)-4-phenyl-1,2,4-triazole

Drug info:

PubChemData

Smile

CCOC1=CC=CC(=C1)C2=NNC(=S)N2C

DOS

IR

Vibrations