Geometry & MOs

Info

ID:	36326
PubChem CID:	8001675
Reduced:	ON2S2C12H14 (1)
Stoich.:	AB2C2D12E14 (1)
Weight, g/mol:	387.99934
ΔH_f, kcal/mol:	-5.21
Dipole, Da:	1.77
IP(EA), eV:	-9.02(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile

Drug info:

PubChemData

Smile

CCC1=CC2=C(S1)N=CN=C2S[C@H](C)C(=O)C

DOS

IR

Vibrations