Geometry & MOs

Info

ID:	86148
PubChem CID:	49882159
Reduced:	S2O3N5H21C24 (1)
Stoich.:	A2B3C5D21E24 (1)
Weight, g/mol:	397.109627
ΔH_f, kcal/mol:	22.54
Dipole, Da:	10.0
IP(EA), eV:	-8.75(-1.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[4-methyl-5-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCC(=O)/C(=C/2\NC3=CC=CC=C3S2)/C#N)C4C(OC5=CC=CC=C5O4)C

DOS

IR

Vibrations