Geometry & MOs

Info

ID:	86489
PubChem CID:	49886094
Reduced:	ClOS2N4C22H25 (1)
Stoich.:	ABC2D4E22F25 (1)
Weight, g/mol:	476.110746
ΔH_f, kcal/mol:	16.06
Dipole, Da:	7.34
IP(EA), eV:	-8.66(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3-chloro-4-methoxyphenyl)-2-[[4-ethyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide

Drug info:

PubChemData

Smile

CCC(C(=O)NC1=C(C=CC(=C1)Cl)C)SC2=NN=C(N2CC)CSC3=CC=CC=C3

DOS

IR

Vibrations