Geometry & MOs

Info

ID:	68457
PubChem CID:	46508449
Reduced:	N4O5H24C25 (1)
Stoich.:	A4B5C24D25 (1)
Weight, g/mol:	394.182733
ΔH_f, kcal/mol:	-53.17
Dipole, Da:	6.88
IP(EA), eV:	-8.74(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methylphenyl)propyl]acetamide

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)OC(C)C(=O)NNC(=O)C2=CC(=NC3=C2C(=NO3)C)C4=CC=CC=C4

DOS

IR

Vibrations