Geometry & MOs

Info

ID:	159158
PubChem CID:	57264269
Reduced:	SN3C16H21 (1)
Stoich.:	AB3C16D21 (1)
Weight, g/mol:	359.059217
ΔH_f, kcal/mol:	35.58
Dipole, Da:	6.06
IP(EA), eV:	-8.8(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,3-bis(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol

Drug info:

PubChemData

Smile

CCC(C)[C@H]1CSC(=N1)NC2=CC(=C(C=C2C)C#N)C

DOS

IR

Vibrations