Geometry & MOs

Info

ID:	56491
PubChem CID:	17435902
Reduced:	SO2N3C20H21 (1)
Stoich.:	AB2C3D20E21 (1)
Weight, g/mol:	391.123359
ΔH_f, kcal/mol:	-28.11
Dipole, Da:	2.54
IP(EA), eV:	-9.04(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(4-chlorophenyl)methyl]-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

Drug info:

PubChemData

Smile

CC1=C(C(=C(N=C1C)SC(C)C(=O)NC2=CC=CC(=C2)C(=O)C)C#N)C

DOS

IR

Vibrations