Geometry & MOs

Info

ID:	172177
PubChem CID:	75476358
Reduced:	ON7C18H19 (1)
Stoich.:	AB7C18D19 (1)
Weight, g/mol:	416.107375
ΔH_f, kcal/mol:	84.45
Dipole, Da:	4.49
IP(EA), eV:	-9.18(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(3-hydroxypropyl)phenyl]acetamide

Drug info:

PubChemData

Smile

CC1=NC2=CC=CC=C2N(C1=O)CCCNC3=NN4C(=NN=C4C=C3)C

DOS

IR

Vibrations