Geometry & MOs

Info

ID:	86463
PubChem CID:	49885846
Reduced:	SN4O5C28H28 (1)
Stoich.:	AB4C5D28E28 (1)
Weight, g/mol:	412.139154
ΔH_f, kcal/mol:	-72.95
Dipole, Da:	2.7
IP(EA), eV:	-8.12(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2-methylphenyl)-2-[[4-methyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide

Drug info:

PubChemData

Smile

CC1C(OC2=CC=CC=C2O1)C3=NN=C(N3C4=CC=CC=C4)SC(C)C(=O)NC5=CC(=C(C=C5)OC)OC

DOS

IR

Vibrations