Geometry & MOs

Info

ID:	196143
PubChem CID:	78788429
Reduced:	N2O2H16C17 (1)
Stoich.:	A2B2C16D17 (1)
Weight, g/mol:	322.06551
ΔH_f, kcal/mol:	-11.68
Dipole, Da:	6.34
IP(EA), eV:	-8.65(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

Drug info:

PubChemData

Smile

C1CC1N2C(NC3=CC=CC=C3C2=O)C4=CC=CC=C4O

DOS

IR

Vibrations