Geometry & MOs

Info

ID:	196506
PubChem CID:	78839346
Reduced:	FO2N4C21H25 (1)
Stoich.:	AB2C4D21E25 (1)
Weight, g/mol:	361.157246
ΔH_f, kcal/mol:	-57.84
Dipole, Da:	4.01
IP(EA), eV:	-9.03(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone

Drug info:

PubChemData

Smile

CCN(CC)C(CNC(=O)NC1=C(C=C(C=C1)F)C#N)C2=CC(=CC=C2)OC

DOS

IR

Vibrations