Geometry & MOs

Info

ID:	174310
PubChem CID:	75749195
Reduced:	SN4O7H21C22 (1)
Stoich.:	AB4C7D21E22 (1)
Weight, g/mol:	276.104482
ΔH_f, kcal/mol:	-71.96
Dipole, Da:	9.1
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.049148
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-4-[(2-propan-2-yloxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

Drug info:

PubChemData

Smile

COC1=CC=CC=C1[N-]S(=O)(=O)C2=C(C=CC(=C2)[N+](=O)[O-])NN=CC3=CC(=CC(=C3)OC)OC

DOS

IR

Vibrations