Geometry & MOs

Info

ID:	36642
PubChem CID:	8010268
Reduced:	N2S2O3H16C20 (1)
Stoich.:	A2B2C3D16E20 (1)
Weight, g/mol:	366.127423
ΔH_f, kcal/mol:	-12.03
Dipole, Da:	5.56
IP(EA), eV:	-8.91(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide

Drug info:

PubChemData

Smile

CC1=CSC(=N1)[C@H](C#N)C(=O)COC(=O)CSC2=CC3=CC=CC=C3C=C2

DOS

IR

Vibrations