Geometry & MOs

Info

ID:	23785
PubChem CID:	606090
Reduced:	SO2N3C14H19 (1)
Stoich.:	AB2C3D14E19 (1)
Weight, g/mol:	293.119798
ΔH_f, kcal/mol:	-22.8
Dipole, Da:	3.91
IP(EA), eV:	-9.17(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-methyl-5-(5-methyl-1,3-dioxan-5-yl)-2-phenyl-1H-1,2,4-triazole-3-thiol

Drug info:

PubChemData

Smile

CC1(COCOC1)C2(NN(C(=N2)S)C3=CC=CC=C3)C

DOS

IR

Vibrations