Geometry & MOs

Info

ID:	26507
PubChem CID:	650592
Reduced:	SO3N4C17H18 (1)
Stoich.:	AB3C4D17E18 (1)
Weight, g/mol:	425.16856
ΔH_f, kcal/mol:	-66.6
Dipole, Da:	4.05
IP(EA), eV:	-9.23(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone

Drug info:

PubChemData

Smile

CCCN1C2=CC=CC=C2C(=O)C(=C1O)C(=O)NC3=NN=C(S3)CC

DOS

IR

Vibrations