Geometry & MOs

Info

ID:

173463

PubChem CID:

75640682

Reduced:

SO2N3H23C30 (1)

Stoich.:

AB2C3D23E30 (1)

Weight, g/mol:

418.215095

ΔHf, kcal/mol:

84.67

Dipole, Da:

1.78

IP(EA), eV:

 -8.86(-1.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-(2-cyano-3-methylbutan-2-yl)-2-[(5-oxo-4-propyl-5a,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

Drug info:

PubChemData

Smile

CC1=NC2=C(C(=CS2)C3=CC=CC=C3)C(=O)N1NC4=CC(C(=C4)C5=CC=CC=C5)(C6=CC=CC=C6)O

DOS

IR

Vibrations