Geometry & MOs

Info

ID:	46508
PubChem CID:	10524840
Reduced:	ClS2N4O4H9C14 (1)
Stoich.:	AB2C4D4E9F14 (1)
Weight, g/mol:	396.056008
ΔH_f, kcal/mol:	-50.37
Dipole, Da:	7.99
IP(EA), eV:	-9.36(-2.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-2-(1,2,4-triazol-1-yl)ethanone

Drug info:

PubChemData

Smile

C1OC2=C(O1)C=C3C(=C2)C(=C(S3)C(=O)NC(=S)NNC(=O)CC#N)Cl

DOS

IR

Vibrations