Geometry & MOs

Info

ID:	161500
PubChem CID:	57391827
Reduced:	ClNC7H8 (2)
Stoich.:	ABC7D8 (2)
Weight, g/mol:	414.139548
ΔH_f, kcal/mol:	4.46
Dipole, Da:	6.49
IP(EA), eV:	-8.93(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4,5-dimethoxy-N,N-dimethylbenzenesulfonamide

Drug info:

PubChemData

Smile

CCC1=NC2=CC(=C(C=C2N1C3CCCC3)Cl)Cl

DOS

IR

Vibrations