Geometry & MOs

Info

ID:	36232
PubChem CID:	7982242
Reduced:	ClSO2N4C15H19 (1)
Stoich.:	ABC2D4E15F19 (1)
Weight, g/mol:	308.04986
ΔH_f, kcal/mol:	-29.96
Dipole, Da:	7.19
IP(EA), eV:	-8.44(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanenitrile

Drug info:

PubChemData

Smile

CCN(CC)C(=O)CSC1=NNC(=N1)C2=C(C=CC(=C2)Cl)OC

DOS

IR

Vibrations