Geometry & MOs

Info

ID:	68894
PubChem CID:	46511420
Reduced:	FOS3N4H13C18 (1)
Stoich.:	ABC3D4E13F18 (1)
Weight, g/mol:	412.135782
ΔH_f, kcal/mol:	92.14
Dipole, Da:	3.01
IP(EA), eV:	-8.71(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C2=NOC(=N2)CSC3=NN(C(=S)S3)C4=CC=CC=C4)F

DOS

IR

Vibrations