Geometry & MOs

Info

ID:	40979
PubChem CID:	8145055
Reduced:	ClSN2O2C19H19 (1)
Stoich.:	ABC2D2E19F19 (1)
Weight, g/mol:	387.185472
ΔH_f, kcal/mol:	-2.5
Dipole, Da:	4.38
IP(EA), eV:	-8.83(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C=CCOC1=CC=C(C=C1)/C=N\NC(=O)CSCC2=CC=CC=C2Cl

DOS

IR

Vibrations