Geometry & MOs

Info

ID:	30956
PubChem CID:	853919
Reduced:	N2C19H19 (1)
Stoich.:	A2B19C19 (1)
Weight, g/mol:	337.124883
ΔH_f, kcal/mol:	80.27
Dipole, Da:	2.3
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.849566
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-(2,3-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=C[N+]3=C(N2C4=CC=CC=C4)CCC3

DOS

IR

Vibrations