Geometry & MOs

Info

ID:	136997
PubChem CID:	52135543
Reduced:	SN6C16H29 (1)
Stoich.:	AB6C16D29 (1)
Weight, g/mol:	336.209616
ΔH_f, kcal/mol:	81.34
Dipole, Da:	6.71
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756680
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-[2-(1,5-dimethylpyrazol-4-yl)ethyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylethanamine

Drug info:

PubChemData

Smile

CCCN1C(=NN=C1SCC[NH+](C)C)CCC2=C(N(N=C2)C)C

DOS

IR

Vibrations