Geometry & MOs

Info

ID:	86111
PubChem CID:	49881926
Reduced:	O2S2N4C23H26 (1)
Stoich.:	A2B2C4D23E26 (1)
Weight, g/mol:	458.100181
ΔH_f, kcal/mol:	23.97
Dipole, Da:	7.14
IP(EA), eV:	-8.51(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3-chloro-2-methylphenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)NC(=O)C(C)SC2=NN=C(N2CC=C)CSC3=CC=CC=C3

DOS

IR

Vibrations