Geometry & MOs

Info

ID:	40868
PubChem CID:	8144869
Reduced:	ClSO2N4C17H22 (1)
Stoich.:	ABC2D4E17F22 (1)
Weight, g/mol:	380.107375
ΔH_f, kcal/mol:	-13.56
Dipole, Da:	6.98
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.835609
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-[[4-(3-chlorophenyl)-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(=CC=C3)Cl

DOS

IR

Vibrations