Geometry & MOs

Info

ID:	135898
PubChem CID:	51954869
Reduced:	SO2N5C21H29 (1)
Stoich.:	AB2C5D21E29 (1)
Weight, g/mol:	419.189215
ΔH_f, kcal/mol:	-50.92
Dipole, Da:	8.52
IP(EA), eV:	-8.82(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[(1S)-1-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1-phenyltetrazole

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C)SCC(=O)N[C@H]3CCCCNC3=O

DOS

IR

Vibrations