Geometry & MOs

Info

ID:	54367
PubChem CID:	17137002
Reduced:	ClO2S3N6H19C21 (1)
Stoich.:	AB2C3D6E19F21 (1)
Weight, g/mol:	399.100125
ΔH_f, kcal/mol:	76.29
Dipole, Da:	8.26
IP(EA), eV:	-9.0(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide

Drug info:

PubChemData

Smile

COCC1=NN=C(N1C2=CC=CC=C2)SCC(=O)NC3=NN=C(S3)SCC4=CC=CC=C4Cl

DOS

IR

Vibrations