Geometry & MOs

Info

ID:	36621
PubChem CID:	8009967
Reduced:	OSCl2N5C12H13 (1)
Stoich.:	ABC2D5E12F13 (1)
Weight, g/mol:	417.162332
ΔH_f, kcal/mol:	10.17
Dipole, Da:	5.87
IP(EA), eV:	-9.01(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)ethanone

Drug info:

PubChemData

Smile

C[C@H](C1=CC(=C(C=C1)Cl)Cl)NC(=O)CSC2=NNC(=N2)N

DOS

IR

Vibrations