Geometry & MOs

Info

ID:	36238
PubChem CID:	7982276
Reduced:	ClSO2N3C20H20 (1)
Stoich.:	ABC2D3E20F20 (1)
Weight, g/mol:	411.113188
ΔH_f, kcal/mol:	-5.12
Dipole, Da:	6.92
IP(EA), eV:	-8.42(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)[C@@H](C)SC2=NNC(=N2)C3=C(C=CC(=C3)Cl)OC)C

DOS

IR

Vibrations