Geometry & MOs

Info

ID:

40990

PubChem CID:

8145077

Reduced:

SO2N4C21H29 (1)

Stoich.:

AB2C4D21E29 (1)

Weight, g/mol:

400.193297

ΔHf, kcal/mol:

2.52

Dipole, Da:

5.22

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.813073

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 1-[(4-benzyl-3-cyclopropyl-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)C3CC3)CC4=CC=CC=C4

DOS

IR

Vibrations