Geometry & MOs

Info

ID:	86475
PubChem CID:	49885994
Reduced:	OS2N4C20H22 (1)
Stoich.:	AB2C4D20E22 (1)
Weight, g/mol:	442.113333
ΔH_f, kcal/mol:	47.18
Dipole, Da:	8.11
IP(EA), eV:	-9.21(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-[[4-methyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid

Drug info:

PubChemData

Smile

CC(C1=CC=CC=C1)NC(=O)CSC2=NN=C(N2C)CSC3=CC=CC=C3

DOS

IR

Vibrations