Geometry & MOs

Info

ID:	195713
PubChem CID:	78726470
Reduced:	N3O5H21C22 (1)
Stoich.:	A3B5C21D22 (1)
Weight, g/mol:	350.120132
ΔH_f, kcal/mol:	-115.66
Dipole, Da:	1.47
IP(EA), eV:	-8.81(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylphenyl)propanenitrile

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C(C2=CC=CC=C2)NC(=O)CN3C(=O)C(=O)N(C3=O)CC=C

DOS

IR

Vibrations