Geometry & MOs

Info

ID:	40989
PubChem CID:	8145076
Reduced:	OS2N3H17C19 (1)
Stoich.:	AB2C3D17E19 (1)
Weight, g/mol:	401.201122
ΔH_f, kcal/mol:	65.64
Dipole, Da:	7.0
IP(EA), eV:	-9.15(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl 1-[(4-benzyl-3-cyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-4-carboxylate

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=O)N=C(N2)CN(CC3=CC=CS3)CC4=CC=CS4

DOS

IR

Vibrations