Geometry & MOs

Info

ID:	41562
PubChem CID:	8146314
Reduced:	N2O4C18H23 (1)
Stoich.:	A2B4C18D23 (1)
Weight, g/mol:	394.123025
ΔH_f, kcal/mol:	-132.8
Dipole, Da:	6.1
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.813429
Charge, e:	0

Chem-info

IUPAC name:

ethyl (3S)-1-[[3-(4-chlorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-3-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)[C@H]1CCC[NH+](C1)CN2C3=C(C=C(C=C3)C)C(=O)C2=O

DOS

IR

Vibrations