Geometry & MOs

Info

ID:	40870
PubChem CID:	8144878
Reduced:	ClSO2N4C18H24 (1)
Stoich.:	ABC2D4E18F24 (1)
Weight, g/mol:	394.123025
ΔH_f, kcal/mol:	-23.3
Dipole, Da:	6.46
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.854664
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)C1CC[NH+](CC1)CN2C(=S)N(C=N2)C3=CC(=C(C=C3)C)Cl

DOS

IR

Vibrations