Geometry & MOs

Info

ID:	69102
PubChem CID:	46518450
Reduced:	FO2N4H11C15 (1)
Stoich.:	AB2C4D11E15 (1)
Weight, g/mol:	398.11611
ΔH_f, kcal/mol:	19.8
Dipole, Da:	4.01
IP(EA), eV:	-9.99(-1.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide

Drug info:

PubChemData

Smile

C=CCOC(=O)/C(=C/C1=CC(=C(C=C1)N2C=NC=N2)F)/C#N

DOS

IR

Vibrations